N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide

C30H32F3N7O3S — CID 11714299

About N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide

N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide (PubChem CID 11714299) has the molecular formula C30H32F3N7O3S and a molecular weight of 627.69 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide
• PubChem CID: 11714299
• Molecular Formula: C30H32F3N7O3S
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.22
• IUPAC Name: N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(NCCCN5CCOCC5)s4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C30H32F3N7O3S/c1-19-4-5-23(37-27(41)21-12-22(30(31,32)33)14-24(13-21)40-17-20(2)36-18-40)15-25(19)38-28(42)26-16-35-29(44-26)34-6-3-7-39-8-10-43-11-9-39/h4-5,12-18H,3,6-11H2,1-2H3,(H,34,35)(H,37,41)(H,38,42)
• InChIKey: CPBFWSLSFOSAOM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide (CID 11714299) is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(NCCCN5CCOCC5)s4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide?

The InChIKey is CPBFWSLSFOSAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3S/c1-19-4-5-23(37-27(41)21-12-22(30(31,32)33)14-24(13-21)40-17-20(2)36-18-40)15-25(19)38-28(42)26-16-35-29(44-26)34-6-3-7-39-8-10-43-11-9-39/h4-5,12-18H,3,6-11H2,1-2H3,(H,34,35)(H,37,41)(H,38,42).

What are the key properties of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide?

N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 627.69 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11714299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).