3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide

C25H25ClN4O2S — CID 147057950

About 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide

3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 147057950) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
• PubChem CID: 147057950
• Molecular Formula: C25H25ClN4O2S
• Molecular Weight: 481.02 g/mol
• Exact Mass: 480.14
• IUPAC Name: 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
• SMILES: [H]/N=C(\c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1
• InChI: InChI=1S/C25H25ClN4O2S/c26-20-9-10-22(28-16-20)29-25(32)23-19(11-14-33-23)15-21(31)17-5-7-18(8-6-17)24(27)30-12-3-1-2-4-13-30/h5-11,14,16,27H,1-4,12-13,15H2,(H,28,29,32)/b27-24+
• InChIKey: BCPQMDZFMKMXMD-SOYKGTTHSA-N
• XLogP: 5.68
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?

The IUPAC name of 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide (CID 147057950) is 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide.

What is the SMILES notation for 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?

The canonical SMILES for 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide is [H]/N=C(\c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1.

What is the InChIKey of 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?

The InChIKey is BCPQMDZFMKMXMD-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c26-20-9-10-22(28-16-20)29-25(32)23-19(11-14-33-23)15-21(31)17-5-7-18(8-6-17)24(27)30-12-3-1-2-4-13-30/h5-11,14,16,27H,1-4,12-13,15H2,(H,28,29,32)/b27-24+.

What are the key properties of 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?

3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 481.02 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 147057950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).