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

C14H17N5O3S — CID 1452351

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)n1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H17N5O3S/c1-9(2)19-14(16-17-18-19)23-7-13(20)15-6-10-3-4-11-12(5-10)22-8-21-11/h3-5,9H,6-8H2,1-2H3,(H,15,20)
InChIKeyMJCKXPZVUYQFHZ-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.39
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 1452351) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
PubChem CID1452351
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)n1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H17N5O3S/c1-9(2)19-14(16-17-18-19)23-7-13(20)15-6-10-3-4-11-12(5-10)22-8-21-11/h3-5,9H,6-8H2,1-2H3,(H,15,20)
InChIKeyMJCKXPZVUYQFHZ-UHFFFAOYSA-N
XLogP1.39
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2630158
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide
CID 972442
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2136441
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1435263
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647143
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-N-(4-methoxy-benzyl)-acetamide
CID 647977
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648292
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 649764
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 654256
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 977165

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (CID 1452351) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is CC(C)n1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is MJCKXPZVUYQFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-9(2)19-14(16-17-18-19)23-7-13(20)15-6-10-3-4-11-12(5-10)22-8-21-11/h3-5,9H,6-8H2,1-2H3,(H,15,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 335.39 g/mol, XLogP of 1.39, 6 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-ylmethyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 1452351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).