3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide

C17H18N2O3S — CID 4909952

IUPAC3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide
SMILESCC(C)c1ccc2c(c1)CC(C)(C(=O)Nc1nccs1)OC2=O
InChIInChI=1S/C17H18N2O3S/c1-10(2)11-4-5-13-12(8-11)9-17(3,22-14(13)20)15(21)19-16-18-6-7-23-16/h4-8,10H,9H2,1-3H3,(H,18,19,21)
InChIKeyCFCUHMADCLTDGW-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.38
Rot. Bonds3

About 3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide

3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide (PubChem CID 4909952) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide
PubChem CID4909952
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide
SMILESCC(C)c1ccc2c(c1)CC(C)(C(=O)Nc1nccs1)OC2=O
InChIInChI=1S/C17H18N2O3S/c1-10(2)11-4-5-13-12(8-11)9-17(3,22-14(13)20)15(21)19-16-18-6-7-23-16/h4-8,10H,9H2,1-3H3,(H,18,19,21)
InChIKeyCFCUHMADCLTDGW-UHFFFAOYSA-N
XLogP3.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4904914
N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4908139
N-(3-methoxyphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4902255
N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4911830
dimethyl 2-[[(3S)-3,6-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 7632914
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990
3-(4-fluorophenyl)-5-methyl-N-(1,3-thiazol-2-yl)-4H-1,2-oxazole-5-carboxamide
CID 102551800
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 25477860
(3R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 939005
N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4902937
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide (CID 4909952) is 3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide is CC(C)c1ccc2c(c1)CC(C)(C(=O)Nc1nccs1)OC2=O.
What is the InChIKey of 3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide?
The InChIKey is CFCUHMADCLTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10(2)11-4-5-13-12(8-11)9-17(3,22-14(13)20)15(21)19-16-18-6-7-23-16/h4-8,10H,9H2,1-3H3,(H,18,19,21).
What are the key properties of 3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide?
3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4909952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).