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T6599447 structure
T6599447 structure

T6599447

Iupac Name:4-[[(2R,3S)-2-methylpiperidin-3-yl]amino]-2-phenylthieno[3,2-c]pyridine-7-carboxamide
CAS No.: 912367-45-4
Molecular Weight:366.48
Modify Date.: 2021-12-22 14:09
1. Names and Identifiers
1.1 Name
T6599447
1.2 Synonyms

MCULE-7342518199 MOLPORT-009-324-125 n-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methanesulfonamidopiperidine-1-carboxamide Z433215882

1.3 CAS No.
912367-45-4
1.4 CID
11951901
1.5 Molecular Formula
C23H21ClN4O5 (isomer)
1.6 Inchi
InChI=1S/C20H22N4OS/c1-12-16(8-5-9-22-12)24-20-14-10-17(13-6-3-2-4-7-13)26-18(14)15(11-23-20)19(21)25/h2-4,6-7,10-12,16,22H,5,8-9H2,1H3,(H2,21,25)(H,23,24)/t12-,16+/m1/s1
1.7 InChkey
LMQOZGSVTQQPFU-WBMJQRKESA-N
1.8 Canonical Smiles
CC1C(CCCN1)NC2=NC=C(C3=C2C=C(S3)C4=CC=CC=C4)C(=O)N
1.9 Isomers Smiles
C[C@@H]1[C@H](CCCN1)NC2=NC=C(C3=C2C=C(S3)C4=CC=CC=C4)C(=O)N
2. Computational chemical data
  • Molecular Weight: 366.48g/mol
  • Molecular Formula: C23H21ClN4O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.3
  • Exact Mass: 366.15143251
  • Monoisotopic Mass: 366.15143251
  • Complexity: 498
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 108
  • Heavy Atom Count: 26
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7oABAAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAFgB/AAAHgQQAAAADCjB2gQ/sdLIEAisAjN3dACDgKk1CDBJ2LkoRNiIYPrg3ZGUIYxokALoyecYicCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==