4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide

C22H17F3N6O3S — CID 175413103

About 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide

4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide (PubChem CID 175413103) has the molecular formula C22H17F3N6O3S and a molecular weight of 502.48 g/mol. Its IUPAC name is 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide
• PubChem CID: 175413103
• Molecular Formula: C22H17F3N6O3S
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.10
• IUPAC Name: 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide
• SMILES: Cc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCC(=O)N3CC#N)s1
• InChI: InChI=1S/C22H17F3N6O3S/c1-11-7-27-20(35-11)15-5-13(6-16-18(15)34-10-17(32)31(16)4-3-26)19(33)30-12(2)14-8-28-21(29-9-14)22(23,24)25/h5-9,12H,4,10H2,1-2H3,(H,30,33)
• InChIKey: ZZIREXPQGWWGSV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide?

The IUPAC name of 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide (CID 175413103) is 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide.

What is the SMILES notation for 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide?

The canonical SMILES for 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide is Cc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCC(=O)N3CC#N)s1.

What is the InChIKey of 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide?

The InChIKey is ZZIREXPQGWWGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3S/c1-11-7-27-20(35-11)15-5-13(6-16-18(15)34-10-17(32)31(16)4-3-26)19(33)30-12(2)14-8-28-21(29-9-14)22(23,24)25/h5-9,12H,4,10H2,1-2H3,(H,30,33).

What are the key properties of 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide?

4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide has a molecular weight of 502.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyanomethyl)-8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 175413103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).