N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C12H13N5O3S — CID 861219

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13N5O3S/c1-17-12(14-15-16-17)21-7-11(18)13-8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6H,4-5,7H2,1H3,(H,13,18)
InChIKeyZWKMZXOWMILILP-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.71
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 861219) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID861219
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13N5O3S/c1-17-12(14-15-16-17)21-7-11(18)13-8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6H,4-5,7H2,1H3,(H,13,18)
InChIKeyZWKMZXOWMILILP-UHFFFAOYSA-N
XLogP0.71
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 861219) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is ZWKMZXOWMILILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-17-12(14-15-16-17)21-7-11(18)13-8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6H,4-5,7H2,1H3,(H,13,18).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 307.34 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 861219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).