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

C19H19N5O5S — CID 649383

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H19N5O5S/c1-26-13-4-6-15(27-2)14(8-13)24-19(21-22-23-24)30-10-18(25)20-9-12-3-5-16-17(7-12)29-11-28-16/h3-8H,9-11H2,1-2H3,(H,20,25)
InChIKeyMNWRCEJWBUEDBL-UHFFFAOYSA-N
MW429.46 g/mol
LogP1.82
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 649383) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID649383
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H19N5O5S/c1-26-13-4-6-15(27-2)14(8-13)24-19(21-22-23-24)30-10-18(25)20-9-12-3-5-16-17(7-12)29-11-28-16/h3-8H,9-11H2,1-2H3,(H,20,25)
InChIKeyMNWRCEJWBUEDBL-UHFFFAOYSA-N
XLogP1.82
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 649383) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(OC)c(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is MNWRCEJWBUEDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-26-13-4-6-15(27-2)14(8-13)24-19(21-22-23-24)30-10-18(25)20-9-12-3-5-16-17(7-12)29-11-28-16/h3-8H,9-11H2,1-2H3,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 429.46 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 649383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).