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

C32H32FN5O2S — CID 23724145

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

2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 23724145) has the molecular formula C32H32FN5O2S and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
• PubChem CID: 23724145
• Molecular Formula: C32H32FN5O2S
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
• SMILES: Cc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
• InChI: InChI=1S/C32H32FN5O2S/c1-21-5-7-22(8-6-21)19-38-28-14-11-24(31(40)34-15-3-17-39)18-26(28)35-30(38)29-4-2-16-37(29)32-36-27(20-41-32)23-9-12-25(33)13-10-23/h5-14,18,20,29,39H,2-4,15-17,19H2,1H3,(H,34,40)
• InChIKey: YPMJLAHDUUQZHJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (CID 23724145) is 2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is Cc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1.

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

The InChIKey is YPMJLAHDUUQZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O2S/c1-21-5-7-22(8-6-21)19-38-28-14-11-24(31(40)34-15-3-17-39)18-26(28)35-30(38)29-4-2-16-37(29)32-36-27(20-41-32)23-9-12-25(33)13-10-23/h5-14,18,20,29,39H,2-4,15-17,19H2,1H3,(H,34,40).

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

2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 23724145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).