N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C13H17N5O3S — CID 2630158

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1ccc(CNC(=O)CSc2nnnn2C)cc1OC
InChIInChI=1S/C13H17N5O3S/c1-18-13(15-16-17-18)22-8-12(19)14-7-9-4-5-10(20-2)11(6-9)21-3/h4-6H,7-8H2,1-3H3,(H,14,19)
InChIKeyRNBHBPUZSOUSEH-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.64
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2630158) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID2630158
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1ccc(CNC(=O)CSc2nnnn2C)cc1OC
InChIInChI=1S/C13H17N5O3S/c1-18-13(15-16-17-18)22-8-12(19)14-7-9-4-5-10(20-2)11(6-9)21-3/h4-6H,7-8H2,1-3H3,(H,14,19)
InChIKeyRNBHBPUZSOUSEH-UHFFFAOYSA-N
XLogP0.64
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 2630158) is N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is COc1ccc(CNC(=O)CSc2nnnn2C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is RNBHBPUZSOUSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-18-13(15-16-17-18)22-8-12(19)14-7-9-4-5-10(20-2)11(6-9)21-3/h4-6H,7-8H2,1-3H3,(H,14,19).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 323.38 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2630158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).