4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C21H16F3N3O3S — CID 42937740

IUPAC4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C21H16F3N3O3S/c1-10-17(31-20(25-10)12-3-5-13(6-4-12)21(22,23)24)19(29)26-14-7-8-16-15(9-14)27-18(28)11(2)30-16/h3-9,11H,1-2H3,(H,26,29)(H,27,28)
InChIKeyNYICAORCBXAPCB-UHFFFAOYSA-N
MW447.44 g/mol
LogP5.11
Rot. Bonds3

About 4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 42937740) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID42937740
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C21H16F3N3O3S/c1-10-17(31-20(25-10)12-3-5-13(6-4-12)21(22,23)24)19(29)26-14-7-8-16-15(9-14)27-18(28)11(2)30-16/h3-9,11H,1-2H3,(H,26,29)(H,27,28)
InChIKeyNYICAORCBXAPCB-UHFFFAOYSA-N
XLogP5.11
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 42937740) is 4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NYICAORCBXAPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-10-17(31-20(25-10)12-3-5-13(6-4-12)21(22,23)24)19(29)26-14-7-8-16-15(9-14)27-18(28)11(2)30-16/h3-9,11H,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42937740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).