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

C20H16F3N5O3S — CID 175412884

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

8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 175412884) has the molecular formula C20H16F3N5O3S and a molecular weight of 463.44 g/mol. Its IUPAC name is 8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: 8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4H-1,4-benzoxazine-6-carboxamide
• PubChem CID: 175412884
• Molecular Formula: C20H16F3N5O3S
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.09
• IUPAC Name: 8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4H-1,4-benzoxazine-6-carboxamide
• SMILES: Cc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCC(=O)N3)s1
• InChI: InChI=1S/C20H16F3N5O3S/c1-9-5-24-18(32-9)13-3-11(4-14-16(13)31-8-15(29)28-14)17(30)27-10(2)12-6-25-19(26-7-12)20(21,22)23/h3-7,10H,8H2,1-2H3,(H,27,30)(H,28,29)
• InChIKey: PKYOZOGJVRGADK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4H-1,4-benzoxazine-6-carboxamide (CID 175412884) is 8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4H-1,4-benzoxazine-6-carboxamide.

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

The canonical SMILES for 8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4H-1,4-benzoxazine-6-carboxamide is Cc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCC(=O)N3)s1.

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

The InChIKey is PKYOZOGJVRGADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3S/c1-9-5-24-18(32-9)13-3-11(4-14-16(13)31-8-15(29)28-14)17(30)27-10(2)12-6-25-19(26-7-12)20(21,22)23/h3-7,10H,8H2,1-2H3,(H,27,30)(H,28,29).

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

8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 463.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-methyl-1,3-thiazol-2-yl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 175412884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).