N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C33H41N5O2S — CID 123486947

About N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 123486947) has the molecular formula C33H41N5O2S and a molecular weight of 571.79 g/mol. Its IUPAC name is N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 123486947
• Molecular Formula: C33H41N5O2S
• Molecular Weight: 571.79 g/mol
• Exact Mass: 571.30
• IUPAC Name: N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)NCC3CCCN(Cc4ccccc4)C3)ccc21
• InChI: InChI=1S/C33H41N5O2S/c1-3-27(4-2)38-30-15-14-26(18-29(30)36-31(38)19-28-13-9-17-41-28)33(40)35-21-32(39)34-20-25-12-8-16-37(23-25)22-24-10-6-5-7-11-24/h5-7,9-11,13-15,17-18,25,27H,3-4,8,12,16,19-23H2,1-2H3,(H,34,39)(H,35,40)
• InChIKey: GUYHHVYUMFWLQU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.79
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 123486947) is N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)NCC3CCCN(Cc4ccccc4)C3)ccc21.

What is the InChIKey of N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is GUYHHVYUMFWLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2S/c1-3-27(4-2)38-30-15-14-26(18-29(30)36-31(38)19-28-13-9-17-41-28)33(40)35-21-32(39)34-20-25-12-8-16-37(23-25)22-24-10-6-5-7-11-24/h5-7,9-11,13-15,17-18,25,27H,3-4,8,12,16,19-23H2,1-2H3,(H,34,39)(H,35,40).

What are the key properties of N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 571.79 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 123486947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).