8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

C16H16F3N3O2S — CID 126793457

IUPAC8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)c1nc(CNc2cc(C(F)(F)F)cc3c2OCC(=O)N3)cs1
InChIInChI=1S/C16H16F3N3O2S/c1-8(2)15-21-10(7-25-15)5-20-11-3-9(16(17,18)19)4-12-14(11)24-6-13(23)22-12/h3-4,7-8,20H,5-6H2,1-2H3,(H,22,23)
InChIKeyLKZCHGYJEJFFHQ-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.23
Rot. Bonds4

About 8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 126793457) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
PubChem CID126793457
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)c1nc(CNc2cc(C(F)(F)F)cc3c2OCC(=O)N3)cs1
InChIInChI=1S/C16H16F3N3O2S/c1-8(2)15-21-10(7-25-15)5-20-11-3-9(16(17,18)19)4-12-14(11)24-6-13(23)22-12/h3-4,7-8,20H,5-6H2,1-2H3,(H,22,23)
InChIKeyLKZCHGYJEJFFHQ-UHFFFAOYSA-N
XLogP4.23
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (CID 126793457) is 8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is CC(C)c1nc(CNc2cc(C(F)(F)F)cc3c2OCC(=O)N3)cs1.
What is the InChIKey of 8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is LKZCHGYJEJFFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c1-8(2)15-21-10(7-25-15)5-20-11-3-9(16(17,18)19)4-12-14(11)24-6-13(23)22-12/h3-4,7-8,20H,5-6H2,1-2H3,(H,22,23).
What are the key properties of 8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 371.38 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 126793457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).