N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C15H11N3O5S — CID 135853313

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1c(O)nc2sccn2c1=O
InChIInChI=1S/C15H11N3O5S/c19-12(11-13(20)17-15-18(14(11)21)3-4-24-15)16-6-8-1-2-9-10(5-8)23-7-22-9/h1-5,20H,6-7H2,(H,16,19)
InChIKeyKHMCSOAXMBMWQA-UHFFFAOYSA-N
MW345.34 g/mol
LogP1.12
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 135853313) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID135853313
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1c(O)nc2sccn2c1=O
InChIInChI=1S/C15H11N3O5S/c19-12(11-13(20)17-15-18(14(11)21)3-4-24-15)16-6-8-1-2-9-10(5-8)23-7-22-9/h1-5,20H,6-7H2,(H,16,19)
InChIKeyKHMCSOAXMBMWQA-UHFFFAOYSA-N
XLogP1.12
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7260700
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-acetamide
CID 135450646
N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2360312
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256649
N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259325
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135561682
N-(3,4-dimethoxyphenethyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 2137751
N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3290429

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 135853313) is N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1c(O)nc2sccn2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is KHMCSOAXMBMWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S/c19-12(11-13(20)17-15-18(14(11)21)3-4-24-15)16-6-8-1-2-9-10(5-8)23-7-22-9/h1-5,20H,6-7H2,(H,16,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 345.34 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135853313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).