N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide

C16H17N3O4S — CID 42739340

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(=O)n(C)c(SCC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H17N3O4S/c1-10-5-15(21)19(2)16(18-10)24-8-14(20)17-7-11-3-4-12-13(6-11)23-9-22-12/h3-6H,7-9H2,1-2H3,(H,17,20)
InChIKeyBBSHIAPUBXYAIU-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.23
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide (PubChem CID 42739340) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
PubChem CID42739340
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(=O)n(C)c(SCC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H17N3O4S/c1-10-5-15(21)19(2)16(18-10)24-8-14(20)17-7-11-3-4-12-13(6-11)23-9-22-12/h3-6H,7-9H2,1-2H3,(H,17,20)
InChIKeyBBSHIAPUBXYAIU-UHFFFAOYSA-N
XLogP1.23
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694823
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
CID 648292
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21373823
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987610
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2660048
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647392
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide (CID 42739340) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide is Cc1cc(=O)n(C)c(SCC(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is BBSHIAPUBXYAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10-5-15(21)19(2)16(18-10)24-8-14(20)17-7-11-3-4-12-13(6-11)23-9-22-12/h3-6H,7-9H2,1-2H3,(H,17,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 347.40 g/mol, XLogP of 1.23, 5 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)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 42739340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).