2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide

C28H25FN6O3S — CID 91534865

About 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide

2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 91534865) has the molecular formula C28H25FN6O3S and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 91534865
• Molecular Formula: C28H25FN6O3S
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.17
• IUPAC Name: 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(C)(O)Cn1c(NC(=O)c2cnc(-c3ccnc(F)c3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C28H25FN6O3S/c1-28(2,38)16-35-21-9-8-19(31-14-22(36)17-6-4-3-5-7-17)13-20(21)33-27(35)34-25(37)23-15-32-26(39-23)18-10-11-30-24(29)12-18/h3-13,15,31,38H,14,16H2,1-2H3,(H,33,34,37)
• InChIKey: QNSMZLYINJISNL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide (CID 91534865) is 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide is CC(C)(O)Cn1c(NC(=O)c2cnc(-c3ccnc(F)c3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21.

What is the InChIKey of 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is QNSMZLYINJISNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3S/c1-28(2,38)16-35-21-9-8-19(31-14-22(36)17-6-4-3-5-7-17)13-20(21)33-27(35)34-25(37)23-15-32-26(39-23)18-10-11-30-24(29)12-18/h3-13,15,31,38H,14,16H2,1-2H3,(H,33,34,37).

What are the key properties of 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91534865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).