N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

C13H15N5O3S — CID 1452350

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)n1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N5O3S/c1-8(2)18-13(15-16-17-18)22-6-12(19)14-9-3-4-10-11(5-9)21-7-20-10/h3-5,8H,6-7H2,1-2H3,(H,14,19)
InChIKeyPEUIWNYJHHEBSA-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.71
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 1452350) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
PubChem CID1452350
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)n1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N5O3S/c1-8(2)18-13(15-16-17-18)22-6-12(19)14-9-3-4-10-11(5-9)21-7-20-10/h3-5,8H,6-7H2,1-2H3,(H,14,19)
InChIKeyPEUIWNYJHHEBSA-UHFFFAOYSA-N
XLogP1.71
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861219
N-(1,3-benzodioxol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861220
N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide
CID 3212977
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3228979
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 16303108
N-Benzo[1,3]dioxol-5-yl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647456
2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 650626
2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
CID 653731
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 654256
N-Benzo[1,3]dioxol-5-yl-2-(1-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655678
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-N-(3,4-dimethyl-phenyl)-acetamide
CID 1175681

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (CID 1452350) is N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is CC(C)n1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is PEUIWNYJHHEBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8(2)18-13(15-16-17-18)22-6-12(19)14-9-3-4-10-11(5-9)21-7-20-10/h3-5,8H,6-7H2,1-2H3,(H,14,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 321.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 1452350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).