2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide

C17H15N5O3S — CID 2211423

IUPAC2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1ccccc1
InChIInChI=1S/C17H15N5O3S/c23-16(18-9-12-4-2-1-3-5-12)10-26-17-19-20-21-22(17)13-6-7-14-15(8-13)25-11-24-14/h1-8H,9-11H2,(H,18,23)
InChIKeyVNABLIKXCDAEDV-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.80
Rot. Bonds6

About 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide

2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide (PubChem CID 2211423) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide
PubChem CID2211423
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1ccccc1
InChIInChI=1S/C17H15N5O3S/c23-16(18-9-12-4-2-1-3-5-12)10-26-17-19-20-21-22(17)13-6-7-14-15(8-13)25-11-24-14/h1-8H,9-11H2,(H,18,23)
InChIKeyVNABLIKXCDAEDV-UHFFFAOYSA-N
XLogP1.80
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide (CID 2211423) is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide is O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1ccccc1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide?
The InChIKey is VNABLIKXCDAEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c23-16(18-9-12-4-2-1-3-5-12)10-26-17-19-20-21-22(17)13-6-7-14-15(8-13)25-11-24-14/h1-8H,9-11H2,(H,18,23).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide?
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide has a molecular weight of 369.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-benzylacetamide is sourced from PubChem (CID 2211423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).