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

C30H30ClN5O2S — CID 23724088

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

2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 23724088) has the molecular formula C30H30ClN5O2S and a molecular weight of 560.12 g/mol. Its IUPAC name is 2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
• PubChem CID: 23724088
• Molecular Formula: C30H30ClN5O2S
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
• SMILES: Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(Cl)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
• InChI: InChI=1S/C30H30ClN5O2S/c1-19-4-6-21(7-5-19)17-36-27-13-10-23(29(38)32-14-3-15-37)16-25(27)34-28(36)20(2)33-30-35-26(18-39-30)22-8-11-24(31)12-9-22/h4-13,16,18,20,37H,3,14-15,17H2,1-2H3,(H,32,38)(H,33,35)
• InChIKey: JVEINMGVGUPAMU-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	6.46
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 2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (CID 23724088) is 2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(Cl)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1.

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

The InChIKey is JVEINMGVGUPAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O2S/c1-19-4-6-21(7-5-19)17-36-27-13-10-23(29(38)32-14-3-15-37)16-25(27)34-28(36)20(2)33-30-35-26(18-39-30)22-8-11-24(31)12-9-22/h4-13,16,18,20,37H,3,14-15,17H2,1-2H3,(H,32,38)(H,33,35).

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

2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 560.12 g/mol, XLogP of 6.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 23724088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).