2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C35H49N5OS — CID 59695393

About 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 59695393) has the molecular formula C35H49N5OS and a molecular weight of 587.88 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
• PubChem CID: 59695393
• Molecular Formula: C35H49N5OS
• Molecular Weight: 587.88 g/mol
• Exact Mass: 587.37
• IUPAC Name: 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
• SMILES: CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(NCc3cc4ccccc4s3)n(CCCN3CCCCC3)c2c1
• InChI: InChI=1S/C35H49N5OS/c1-26(2)15-21-39(22-16-27(3)4)34(41)29-13-14-31-32(24-29)40(20-10-19-38-17-8-5-9-18-38)35(37-31)36-25-30-23-28-11-6-7-12-33(28)42-30/h6-7,11-14,23-24,26-27H,5,8-10,15-22,25H2,1-4H3,(H,36,37)
• InChIKey: FVXCMRXLPHDRSF-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.88
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 59695393) is 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(NCc3cc4ccccc4s3)n(CCCN3CCCCC3)c2c1.

What is the InChIKey of 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

The InChIKey is FVXCMRXLPHDRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5OS/c1-26(2)15-21-39(22-16-27(3)4)34(41)29-13-14-31-32(24-29)40(20-10-19-38-17-8-5-9-18-38)35(37-31)36-25-30-23-28-11-6-7-12-33(28)42-30/h6-7,11-14,23-24,26-27H,5,8-10,15-22,25H2,1-4H3,(H,36,37).

What are the key properties of 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 587.88 g/mol, XLogP of 8.27, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59695393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).