N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C38H51N5O2S — CID 90087603

About N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087603) has the molecular formula C38H51N5O2S and a molecular weight of 641.93 g/mol. Its IUPAC name is N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 90087603
• Molecular Formula: C38H51N5O2S
• Molecular Weight: 641.93 g/mol
• Exact Mass: 641.38
• IUPAC Name: N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCC(N(CC)Cc4ccccc4)CC3)ccc21
• InChI: InChI=1S/C38H51N5O2S/c1-6-30(7-2)43-35-17-16-29(24-33(35)39-36(43)25-32-15-12-22-46-32)37(44)40-34(23-27(4)5)38(45)42-20-18-31(19-21-42)41(8-3)26-28-13-10-9-11-14-28/h9-17,22,24,27,30-31,34H,6-8,18-21,23,25-26H2,1-5H3,(H,40,44)/t34-/m0/s1
• InChIKey: RJPWEELBDYBYLE-UMSFTDKQSA-N
• XLogP: 7.71
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.93
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087603) is N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-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-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCC(N(CC)Cc4ccccc4)CC3)ccc21.

What is the InChIKey of N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is RJPWEELBDYBYLE-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H51N5O2S/c1-6-30(7-2)43-35-17-16-29(24-33(35)39-36(43)25-32-15-12-22-46-32)37(44)40-34(23-27(4)5)38(45)42-20-18-31(19-21-42)41(8-3)26-28-13-10-9-11-14-28/h9-17,22,24,27,30-31,34H,6-8,18-21,23,25-26H2,1-5H3,(H,40,44)/t34-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 641.93 g/mol, XLogP of 7.71, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[benzyl(ethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).