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

C16H16N4OS2 — CID 2140504

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

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2140504) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 2140504
• Molecular Formula: C16H16N4OS2
• Molecular Weight: 344.47 g/mol
• Exact Mass: 344.08
• IUPAC Name: 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2
• InChI: InChI=1S/C16H16N4OS2/c17-9-12-8-11-4-2-1-3-5-13(11)19-15(12)23-10-14(21)20-16-18-6-7-22-16/h6-8H,1-5,10H2,(H,18,20,21)
• InChIKey: HZAAPRANCMOVML-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.47
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2140504) is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2.

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

The InChIKey is HZAAPRANCMOVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c17-9-12-8-11-4-2-1-3-5-13(11)19-15(12)23-10-14(21)20-16-18-6-7-22-16/h6-8H,1-5,10H2,(H,18,20,21).

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

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 344.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2140504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).