5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide

C29H28FN5O4S — CID 58742954

About 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide

5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 58742954) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 58742954
• Molecular Formula: C29H28FN5O4S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.18
• IUPAC Name: 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: CC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccc(F)cc4)ccc3n2CCCN2CCCC2=O)s1
• InChI: InChI=1S/C29H28FN5O4S/c1-18(36)24-12-13-25(40-24)27(38)32-29-31-22-17-21(33(2)28(39)19-6-8-20(30)9-7-19)10-11-23(22)35(29)16-4-15-34-14-3-5-26(34)37/h6-13,17H,3-5,14-16H2,1-2H3,(H,31,32,38)
• InChIKey: RYXDCPWMMYZHKC-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 58742954) is 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccc(F)cc4)ccc3n2CCCN2CCCC2=O)s1.

What is the InChIKey of 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is RYXDCPWMMYZHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-18(36)24-12-13-25(40-24)27(38)32-29-31-22-17-21(33(2)28(39)19-6-8-20(30)9-7-19)10-11-23(22)35(29)16-4-15-34-14-3-5-26(34)37/h6-13,17H,3-5,14-16H2,1-2H3,(H,31,32,38).

What are the key properties of 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?

5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58742954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).