N-[(2S)-4-methyl-1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C37H49N5O2S — CID 90087513

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

N-[(2S)-4-methyl-1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087513) has the molecular formula C37H49N5O2S and a molecular weight of 627.90 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 90087513
• Molecular Formula: C37H49N5O2S
• Molecular Weight: 627.90 g/mol
• Exact Mass: 627.36
• IUPAC Name: N-[(2S)-4-methyl-1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-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)Nc3ccc(CN4CCC(C)CC4)cc3)ccc21
• InChI: InChI=1S/C37H49N5O2S/c1-6-30(7-2)42-34-15-12-28(22-32(34)39-35(42)23-31-9-8-20-45-31)36(43)40-33(21-25(3)4)37(44)38-29-13-10-27(11-14-29)24-41-18-16-26(5)17-19-41/h8-15,20,22,25-26,30,33H,6-7,16-19,21,23-24H2,1-5H3,(H,38,44)(H,40,43)/t33-/m0/s1
• InChIKey: XXYGZFHNWUTGSV-XIFFEERXSA-N
• XLogP: 8.06
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.90
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-4-methyl-1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087513) is N-[(2S)-4-methyl-1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

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

The canonical SMILES for N-[(2S)-4-methyl-1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-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)Nc3ccc(CN4CCC(C)CC4)cc3)ccc21.

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

The InChIKey is XXYGZFHNWUTGSV-XIFFEERXSA-N. The full InChI is InChI=1S/C37H49N5O2S/c1-6-30(7-2)42-34-15-12-28(22-32(34)39-35(42)23-31-9-8-20-45-31)36(43)40-33(21-25(3)4)37(44)38-29-13-10-27(11-14-29)24-41-18-16-26(5)17-19-41/h8-15,20,22,25-26,30,33H,6-7,16-19,21,23-24H2,1-5H3,(H,38,44)(H,40,43)/t33-/m0/s1.

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

N-[(2S)-4-methyl-1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 627.90 g/mol, XLogP of 8.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).