5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide

C27H33ClN4O5S — CID 69438796

About 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide

5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide (PubChem CID 69438796) has the molecular formula C27H33ClN4O5S and a molecular weight of 561.10 g/mol. Its IUPAC name is 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide
• PubChem CID: 69438796
• Molecular Formula: C27H33ClN4O5S
• Molecular Weight: 561.10 g/mol
• Exact Mass: 560.19
• IUPAC Name: 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide
• SMILES: O=C(NC(CNC(=O)c1ccc(Cl)s1)COCCN1CCCCC1=O)c1ccc(N2CCCCC2=O)cc1
• InChI: InChI=1S/C27H33ClN4O5S/c28-23-12-11-22(38-23)27(36)29-17-20(18-37-16-15-31-13-3-1-5-24(31)33)30-26(35)19-7-9-21(10-8-19)32-14-4-2-6-25(32)34/h7-12,20H,1-6,13-18H2,(H,29,36)(H,30,35)
• InChIKey: UBOWWRNHJMUCPJ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.10
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide (CID 69438796) is 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide is O=C(NC(CNC(=O)c1ccc(Cl)s1)COCCN1CCCCC1=O)c1ccc(N2CCCCC2=O)cc1.

What is the InChIKey of 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide?

The InChIKey is UBOWWRNHJMUCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O5S/c28-23-12-11-22(38-23)27(36)29-17-20(18-37-16-15-31-13-3-1-5-24(31)33)30-26(35)19-7-9-21(10-8-19)32-14-4-2-6-25(32)34/h7-12,20H,1-6,13-18H2,(H,29,36)(H,30,35).

What are the key properties of 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide?

5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide has a molecular weight of 561.10 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 69438796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).