(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate

C20H22N2O4S — CID 39086308

IUPAC(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
SMILESCC1CCC(OC(=O)CN2C(=O)COc3ccc(-c4cscn4)cc32)CC1
InChIInChI=1S/C20H22N2O4S/c1-13-2-5-15(6-3-13)26-20(24)9-22-17-8-14(16-11-27-12-21-16)4-7-18(17)25-10-19(22)23/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3
InChIKeyGTUXLFWWYPBLJM-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.66
Rot. Bonds4

About (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate

(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate (PubChem CID 39086308) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
PubChem CID39086308
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
SMILESCC1CCC(OC(=O)CN2C(=O)COc3ccc(-c4cscn4)cc32)CC1
InChIInChI=1S/C20H22N2O4S/c1-13-2-5-15(6-3-13)26-20(24)9-22-17-8-14(16-11-27-12-21-16)4-7-18(17)25-10-19(22)23/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3
InChIKeyGTUXLFWWYPBLJM-UHFFFAOYSA-N
XLogP3.66
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate with MolForge

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Related Compounds

2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086298
2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086299
N-methyl-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086431
cyclopentyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695963
N-(2-methoxyphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086098
N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086181
N-(3,4-dimethylphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086119
4-(2-oxo-2-thiophen-2-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086387
N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086120
4-(2-morpholin-4-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086444
propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate
CID 39086338
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086108

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate (CID 39086308) is (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate is CC1CCC(OC(=O)CN2C(=O)COc3ccc(-c4cscn4)cc32)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
The InChIKey is GTUXLFWWYPBLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-2-5-15(6-3-13)26-20(24)9-22-17-8-14(16-11-27-12-21-16)4-7-18(17)25-10-19(22)23/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3.
What are the key properties of (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate has a molecular weight of 386.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 39086308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).