4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide

C17H16F3N3O3S — CID 126789045

IUPAC4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ncsc1C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2
InChIInChI=1S/C17H16F3N3O3S/c1-16(2,3)14-13(27-7-21-14)15(25)23-10-5-8(17(18,19)20)4-9-12(10)26-6-11(24)22-9/h4-5,7H,6H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyZGNQSTMKAXNJBL-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.04
Rot. Bonds2

About 4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide

4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide (PubChem CID 126789045) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide
PubChem CID126789045
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ncsc1C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2
InChIInChI=1S/C17H16F3N3O3S/c1-16(2,3)14-13(27-7-21-14)15(25)23-10-5-8(17(18,19)20)4-9-12(10)26-6-11(24)22-9/h4-5,7H,6H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyZGNQSTMKAXNJBL-UHFFFAOYSA-N
XLogP4.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide (CID 126789045) is 4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide is CC(C)(C)c1ncsc1C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2.
What is the InChIKey of 4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZGNQSTMKAXNJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-16(2,3)14-13(27-7-21-14)15(25)23-10-5-8(17(18,19)20)4-9-12(10)26-6-11(24)22-9/h4-5,7H,6H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide?
4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 399.39 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126789045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).