N-[1-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C32H38N4O4S — CID 123596076

About N-[1-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[1-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 123596076) has the molecular formula C32H38N4O4S and a molecular weight of 574.75 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 123596076
• Molecular Formula: C32H38N4O4S
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.26
• IUPAC Name: N-[1-(1,3-benzodioxol-5-ylmethylamino)-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)NC(CC(C)C)C(=O)NCc3ccc4c(c3)OCO4)ccc21
• InChI: InChI=1S/C32H38N4O4S/c1-5-23(6-2)36-27-11-10-22(16-25(27)34-30(36)17-24-8-7-13-41-24)31(37)35-26(14-20(3)4)32(38)33-18-21-9-12-28-29(15-21)40-19-39-28/h7-13,15-16,20,23,26H,5-6,14,17-19H2,1-4H3,(H,33,38)(H,35,37)
• InChIKey: PWNCBVXABDOJOO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 123596076) is N-[1-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

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

The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethylamino)-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)NC(CC(C)C)C(=O)NCc3ccc4c(c3)OCO4)ccc21.

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

The InChIKey is PWNCBVXABDOJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4S/c1-5-23(6-2)36-27-11-10-22(16-25(27)34-30(36)17-24-8-7-13-41-24)31(37)35-26(14-20(3)4)32(38)33-18-21-9-12-28-29(15-21)40-19-39-28/h7-13,15-16,20,23,26H,5-6,14,17-19H2,1-4H3,(H,33,38)(H,35,37).

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

N-[1-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 123596076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).