N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C31H47N5O2S — CID 126515260

About N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 126515260) has the molecular formula C31H47N5O2S and a molecular weight of 553.82 g/mol. Its IUPAC name is N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 126515260
• Molecular Formula: C31H47N5O2S
• Molecular Weight: 553.82 g/mol
• Exact Mass: 553.35
• IUPAC Name: N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: CCC[C@H](NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC)C(=O)NCCCCN(CC)CC
• InChI: InChI=1S/C31H47N5O2S/c1-6-14-26(31(38)32-18-11-12-19-35(9-4)10-5)34-30(37)23-16-17-28-27(21-23)33-29(22-25-15-13-20-39-25)36(28)24(7-2)8-3/h13,15-17,20-21,24,26H,6-12,14,18-19,22H2,1-5H3,(H,32,38)(H,34,37)/t26-/m0/s1
• InChIKey: DGQVZPIJQZOQSY-SANMLTNESA-N
• XLogP: 6.19
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.82
LogP ≤ 5	6.19
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 N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 126515260) is N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC[C@H](NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC)C(=O)NCCCCN(CC)CC.

What is the InChIKey of N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is DGQVZPIJQZOQSY-SANMLTNESA-N. The full InChI is InChI=1S/C31H47N5O2S/c1-6-14-26(31(38)32-18-11-12-19-35(9-4)10-5)34-30(37)23-16-17-28-27(21-23)33-29(22-25-15-13-20-39-25)36(28)24(7-2)8-3/h13,15-17,20-21,24,26H,6-12,14,18-19,22H2,1-5H3,(H,32,38)(H,34,37)/t26-/m0/s1.

What are the key properties of N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 553.82 g/mol, XLogP of 6.19, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 126515260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).