7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

C17H16ClN3O2S — CID 122449369

IUPAC7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCNC(=O)c1c(C)sc2nc(Cc3ccc(Cl)cc3C)cc(=O)n12
InChIInChI=1S/C17H16ClN3O2S/c1-9-6-12(18)5-4-11(9)7-13-8-14(22)21-15(16(23)19-3)10(2)24-17(21)20-13/h4-6,8H,7H2,1-3H3,(H,19,23)
InChIKeyJRIORCXDFHIIJN-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.98
Rot. Bonds3

About 7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 122449369) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID122449369
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCNC(=O)c1c(C)sc2nc(Cc3ccc(Cl)cc3C)cc(=O)n12
InChIInChI=1S/C17H16ClN3O2S/c1-9-6-12(18)5-4-11(9)7-13-8-14(22)21-15(16(23)19-3)10(2)24-17(21)20-13/h4-6,8H,7H2,1-3H3,(H,19,23)
InChIKeyJRIORCXDFHIIJN-UHFFFAOYSA-N
XLogP2.98
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 122449370
7-[(2,3-difluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118010654
N-ethyl-7-[(2-ethyl-4,5-difluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118017600
7-[[4,5-difluoro-2-(1,3-oxazol-2-yl)phenyl]methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 122438593
7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 123679517
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118018063
7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118017889
N-ethyl-2-methyl-7-[[methyl-(1-methylpyrrol-3-yl)amino]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 140903418
2-(4-chloro-2-methylphenyl)-N-propan-2-ylacetamide
CID 171546068
7-[2-fluoro-3-(trifluoromethyl)phenoxy]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118018054
3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010506
2-(4-chloro-2-methylphenyl)-N-ethylacetamide
CID 142912369

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 122449369) is 7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CNC(=O)c1c(C)sc2nc(Cc3ccc(Cl)cc3C)cc(=O)n12.
What is the InChIKey of 7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is JRIORCXDFHIIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-9-6-12(18)5-4-11(9)7-13-8-14(22)21-15(16(23)19-3)10(2)24-17(21)20-13/h4-6,8H,7H2,1-3H3,(H,19,23).
What are the key properties of 7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 361.85 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122449369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).