N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide

C31H33N5O2S — CID 23724096

About N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide

N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide (PubChem CID 23724096) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide
• PubChem CID: 23724096
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide
• SMILES: Cc1ccc(Cn2c(CCNc3nc(-c4ccc(C)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
• InChI: InChI=1S/C31H33N5O2S/c1-21-4-8-23(9-5-21)19-36-28-13-12-25(30(38)32-15-3-17-37)18-26(28)34-29(36)14-16-33-31-35-27(20-39-31)24-10-6-22(2)7-11-24/h4-13,18,20,37H,3,14-17,19H2,1-2H3,(H,32,38)(H,33,35)
• InChIKey: VGLHACPDHFTHIZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide?

The IUPAC name of N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide (CID 23724096) is N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide?

The canonical SMILES for N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide is Cc1ccc(Cn2c(CCNc3nc(-c4ccc(C)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1.

What is the InChIKey of N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide?

The InChIKey is VGLHACPDHFTHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-21-4-8-23(9-5-21)19-36-28-13-12-25(30(38)32-15-3-17-37)18-26(28)34-29(36)14-16-33-31-35-27(20-39-31)24-10-6-22(2)7-11-24/h4-13,18,20,37H,3,14-17,19H2,1-2H3,(H,32,38)(H,33,35).

What are the key properties of N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide?

N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 23724096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).