N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide

C23H21ClN4OS2 — CID 23917398

About N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide (PubChem CID 23917398) has the molecular formula C23H21ClN4OS2 and a molecular weight of 469.04 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide
• PubChem CID: 23917398
• Molecular Formula: C23H21ClN4OS2
• Molecular Weight: 469.04 g/mol
• Exact Mass: 468.08
• IUPAC Name: N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide
• SMILES: N#Cc1cc2c(nc1SCCC(=O)Nc1nc(-c3ccccc3Cl)cs1)CCCCC2
• InChI: InChI=1S/C23H21ClN4OS2/c24-18-8-5-4-7-17(18)20-14-31-23(27-20)28-21(29)10-11-30-22-16(13-25)12-15-6-2-1-3-9-19(15)26-22/h4-5,7-8,12,14H,1-3,6,9-11H2,(H,27,28,29)
• InChIKey: VODAJBPFEMFCCU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.04
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide?

The IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide (CID 23917398) is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide is N#Cc1cc2c(nc1SCCC(=O)Nc1nc(-c3ccccc3Cl)cs1)CCCCC2.

What is the InChIKey of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide?

The InChIKey is VODAJBPFEMFCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS2/c24-18-8-5-4-7-17(18)20-14-31-23(27-20)28-21(29)10-11-30-22-16(13-25)12-15-6-2-1-3-9-19(15)26-22/h4-5,7-8,12,14H,1-3,6,9-11H2,(H,27,28,29).

What are the key properties of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide?

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide has a molecular weight of 469.04 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 23917398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).