N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide

C33H40N6O2S — CID 70329326

About N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide

N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide (PubChem CID 70329326) has the molecular formula C33H40N6O2S and a molecular weight of 584.79 g/mol. Its IUPAC name is N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide
• PubChem CID: 70329326
• Molecular Formula: C33H40N6O2S
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.29
• IUPAC Name: N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide
• SMILES: Cc1nc2ccccc2n1Cc1csc(CNC(=O)CCC(=O)N2CCCC2c2cccc(CN3CCCCC3)c2)n1
• InChI: InChI=1S/C33H40N6O2S/c1-24-35-28-11-3-4-12-30(28)39(24)22-27-23-42-32(36-27)20-34-31(40)14-15-33(41)38-18-8-13-29(38)26-10-7-9-25(19-26)21-37-16-5-2-6-17-37/h3-4,7,9-12,19,23,29H,2,5-6,8,13-18,20-22H2,1H3,(H,34,40)
• InChIKey: UILUPGVBEYDSBB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide?

The IUPAC name of N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide (CID 70329326) is N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide.

What is the SMILES notation for N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide?

The canonical SMILES for N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide is Cc1nc2ccccc2n1Cc1csc(CNC(=O)CCC(=O)N2CCCC2c2cccc(CN3CCCCC3)c2)n1.

What is the InChIKey of N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide?

The InChIKey is UILUPGVBEYDSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O2S/c1-24-35-28-11-3-4-12-30(28)39(24)22-27-23-42-32(36-27)20-34-31(40)14-15-33(41)38-18-8-13-29(38)26-10-7-9-25(19-26)21-37-16-5-2-6-17-37/h3-4,7,9-12,19,23,29H,2,5-6,8,13-18,20-22H2,1H3,(H,34,40).

What are the key properties of N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide?

N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide has a molecular weight of 584.79 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-[2-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 70329326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).