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

C16H13ClFN3O2S — CID 122449370

IUPAC7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCNC(=O)c1c(C)sc2nc(Cc3ccc(F)c(Cl)c3)cc(=O)n12
InChIInChI=1S/C16H13ClFN3O2S/c1-8-14(15(23)19-2)21-13(22)7-10(20-16(21)24-8)5-9-3-4-12(18)11(17)6-9/h3-4,6-7H,5H2,1-2H3,(H,19,23)
InChIKeyYXICBKPCJDZPSO-UHFFFAOYSA-N
MW365.82 g/mol
LogP2.81
Rot. Bonds3

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

7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 122449370) has the molecular formula C16H13ClFN3O2S and a molecular weight of 365.82 g/mol. Its IUPAC name is 7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID122449370
Molecular FormulaC16H13ClFN3O2S
Molecular Weight365.82 g/mol
Exact Mass365.04
IUPAC Name7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCNC(=O)c1c(C)sc2nc(Cc3ccc(F)c(Cl)c3)cc(=O)n12
InChIInChI=1S/C16H13ClFN3O2S/c1-8-14(15(23)19-2)21-13(22)7-10(20-16(21)24-8)5-9-3-4-12(18)11(17)6-9/h3-4,6-7H,5H2,1-2H3,(H,19,23)
InChIKeyYXICBKPCJDZPSO-UHFFFAOYSA-N
XLogP2.81
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 122449369
7-[(2,3-difluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118010654
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
2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile
CID 118017711
7-[2-fluoro-3-(trifluoromethyl)phenoxy]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118018054
5-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 43637228
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
4-chloro-3-[(3-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 81147765
N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134354
N-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 50847101
methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570146

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 122449370) is 7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CNC(=O)c1c(C)sc2nc(Cc3ccc(F)c(Cl)c3)cc(=O)n12.
What is the InChIKey of 7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is YXICBKPCJDZPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S/c1-8-14(15(23)19-2)21-13(22)7-10(20-16(21)24-8)5-9-3-4-12(18)11(17)6-9/h3-4,6-7H,5H2,1-2H3,(H,19,23).
What are the key properties of 7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 365.82 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122449370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).