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

C14H19N5O3S — CID 972442

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnnn2C)cc1OC
InChIInChI=1S/C14H19N5O3S/c1-19-14(16-17-18-19)23-9-13(20)15-7-6-10-4-5-11(21-2)12(8-10)22-3/h4-5,8H,6-7,9H2,1-3H3,(H,15,20)
InChIKeyUTHJYASWVDSHIX-UHFFFAOYSA-N
MW337.41 g/mol
LogP0.68
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 972442) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID972442
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnnn2C)cc1OC
InChIInChI=1S/C14H19N5O3S/c1-19-14(16-17-18-19)23-9-13(20)15-7-6-10-4-5-11(21-2)12(8-10)22-3/h4-5,8H,6-7,9H2,1-3H3,(H,15,20)
InChIKeyUTHJYASWVDSHIX-UHFFFAOYSA-N
XLogP0.68
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 972442) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nnnn2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is UTHJYASWVDSHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-19-14(16-17-18-19)23-9-13(20)15-7-6-10-4-5-11(21-2)12(8-10)22-3/h4-5,8H,6-7,9H2,1-3H3,(H,15,20).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 337.41 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 972442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).