N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide

C13H15N5O4S — CID 3212977

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N5O4S/c1-20-5-4-18-13(15-16-17-18)23-7-12(19)14-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,14,19)
InChIKeyWIYVWAZUNOHUSH-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.78
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 3212977) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID3212977
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N5O4S/c1-20-5-4-18-13(15-16-17-18)23-7-12(19)14-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,14,19)
InChIKeyWIYVWAZUNOHUSH-UHFFFAOYSA-N
XLogP0.78
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide (CID 3212977) is N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide is COCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is WIYVWAZUNOHUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S/c1-20-5-4-18-13(15-16-17-18)23-7-12(19)14-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,14,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 337.36 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 3212977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).