N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C15H13N3O4S — CID 3290429

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C15H13N3O4S/c19-13(10-7-17-15-18(14(10)20)3-4-23-15)16-6-9-1-2-11-12(5-9)22-8-21-11/h1-2,5,7H,3-4,6,8H2,(H,16,19)
InChIKeyVUXGBMLBTZVVQL-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.01
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 3290429) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID3290429
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C15H13N3O4S/c19-13(10-7-17-15-18(14(10)20)3-4-23-15)16-6-9-1-2-11-12(5-9)22-8-21-11/h1-2,5,7H,3-4,6,8H2,(H,16,19)
InChIKeyVUXGBMLBTZVVQL-UHFFFAOYSA-N
XLogP1.01
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135402517
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 665716
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 3237790
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4612092
2-[(E)-1,3-benzodioxol-5-ylmethylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3(2H)-one
CID 5921886
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7260700
N-[2-(3,4-Dimethoxyphenyl)ethyl]-5-oxo-2-(pyrrolidin-1-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidine-6-carboxamide
CID 16026060
2-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-N-(3-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 16832364
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-acetamide
CID 135450646
N-(benzo[d][1,3]dioxol-5-ylmethyl)-7-hydroxy-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 135853313
N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2360312

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 3290429) is N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cnc2n(c1=O)CCS2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is VUXGBMLBTZVVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-13(10-7-17-15-18(14(10)20)3-4-23-15)16-6-9-1-2-11-12(5-9)22-8-21-11/h1-2,5,7H,3-4,6,8H2,(H,16,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3290429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).