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

C31H33N5O3S — CID 23724128

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

N-(3-hydroxypropyl)-2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 23724128) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-hydroxypropyl)-2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
• PubChem CID: 23724128
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: N-(3-hydroxypropyl)-2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
• SMILES: COc1ccc(-c2csc(NC(C)c3nc4cc(C(=O)NCCCO)ccc4n3Cc3ccc(C)cc3)n2)cc1
• InChI: InChI=1S/C31H33N5O3S/c1-20-5-7-22(8-6-20)18-36-28-14-11-24(30(38)32-15-4-16-37)17-26(28)34-29(36)21(2)33-31-35-27(19-40-31)23-9-12-25(39-3)13-10-23/h5-14,17,19,21,37H,4,15-16,18H2,1-3H3,(H,32,38)(H,33,35)
• InChIKey: QOACVUFNMFINCK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-(3-hydroxypropyl)-2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (CID 23724128) is N-(3-hydroxypropyl)-2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for N-(3-hydroxypropyl)-2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is COc1ccc(-c2csc(NC(C)c3nc4cc(C(=O)NCCCO)ccc4n3Cc3ccc(C)cc3)n2)cc1.

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

The InChIKey is QOACVUFNMFINCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-20-5-7-22(8-6-20)18-36-28-14-11-24(30(38)32-15-4-16-37)17-26(28)34-29(36)21(2)33-31-35-27(19-40-31)23-9-12-25(39-3)13-10-23/h5-14,17,19,21,37H,4,15-16,18H2,1-3H3,(H,32,38)(H,33,35).

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

N-(3-hydroxypropyl)-2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxypropyl)-2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 23724128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).