N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide

C20H15F3N8O3S — CID 152813473

About N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide

N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 152813473) has the molecular formula C20H15F3N8O3S and a molecular weight of 504.45 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 152813473
• Molecular Formula: C20H15F3N8O3S
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.09
• IUPAC Name: N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Nc1ccc(NC(=O)c2cnc(CNC(=O)c3cc(Nc4ccon4)ncn3)s2)cc1C(F)(F)F
• InChI: InChI=1S/C20H15F3N8O3S/c21-20(22,23)11-5-10(1-2-12(11)24)29-19(33)14-7-25-17(35-14)8-26-18(32)13-6-16(28-9-27-13)30-15-3-4-34-31-15/h1-7,9H,8,24H2,(H,26,32)(H,29,33)(H,27,28,30,31)
• InChIKey: SRVAHZKULPMOJM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 160.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide (CID 152813473) is N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide is Nc1ccc(NC(=O)c2cnc(CNC(=O)c3cc(Nc4ccon4)ncn3)s2)cc1C(F)(F)F.

What is the InChIKey of N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is SRVAHZKULPMOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N8O3S/c21-20(22,23)11-5-10(1-2-12(11)24)29-19(33)14-7-25-17(35-14)8-26-18(32)13-6-16(28-9-27-13)30-15-3-4-34-31-15/h1-7,9H,8,24H2,(H,26,32)(H,29,33)(H,27,28,30,31).

What are the key properties of N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 504.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-(trifluoromethyl)phenyl]-2-[[[6-(1,2-oxazol-3-ylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 152813473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).