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

C20H23N5O4S — CID 1175528

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H23N5O4S/c1-27-16-6-4-5-15(12-16)25-20(22-23-24-25)30-13-19(26)21-10-9-14-7-8-17(28-2)18(11-14)29-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,26)
InChIKeyQOHJLEKEWYAFSX-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.14
Rot. Bonds10

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1175528) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1175528
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H23N5O4S/c1-27-16-6-4-5-15(12-16)25-20(22-23-24-25)30-13-19(26)21-10-9-14-7-8-17(28-2)18(11-14)29-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,26)
InChIKeyQOHJLEKEWYAFSX-UHFFFAOYSA-N
XLogP2.14
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 1175528) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1cccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is QOHJLEKEWYAFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-27-16-6-4-5-15(12-16)25-20(22-23-24-25)30-13-19(26)21-10-9-14-7-8-17(28-2)18(11-14)29-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 429.50 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1175528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).