N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide

C24H20F3N3O2S — CID 87831145

About N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide

N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 87831145) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide
• PubChem CID: 87831145
• Molecular Formula: C24H20F3N3O2S
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.12
• IUPAC Name: N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCc1ccc(OC(F)F)cc1)c1sc(NC2(F)C=CC=CC2)nc1-c1ccccc1
• InChI: InChI=1S/C24H20F3N3O2S/c25-22(26)32-18-11-9-16(10-12-18)15-28-21(31)20-19(17-7-3-1-4-8-17)29-23(33-20)30-24(27)13-5-2-6-14-24/h1-13,22H,14-15H2,(H,28,31)(H,29,30)
• InChIKey: LAMCPUBPRVZMPB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide (CID 87831145) is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide is O=C(NCc1ccc(OC(F)F)cc1)c1sc(NC2(F)C=CC=CC2)nc1-c1ccccc1.

What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide?

The InChIKey is LAMCPUBPRVZMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c25-22(26)32-18-11-9-16(10-12-18)15-28-21(31)20-19(17-7-3-1-4-8-17)29-23(33-20)30-24(27)13-5-2-6-14-24/h1-13,22H,14-15H2,(H,28,31)(H,29,30).

What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide?

N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(1-fluorocyclohexa-2,4-dien-1-yl)amino]-4-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 87831145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).