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

C21H25N5O3S — CID 55402478

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CSc2nnnn2-c2cccc(C)c2C)c1
InChIInChI=1S/C21H25N5O3S/c1-13-7-6-8-18(14(13)2)26-21(23-24-25-26)30-12-20(27)22-15(3)17-11-16(28-4)9-10-19(17)29-5/h6-11,15H,12H2,1-5H3,(H,22,27)
InChIKeyNOIIHFOQKXYAKL-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.27
Rot. Bonds8

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

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 55402478) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID55402478
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CSc2nnnn2-c2cccc(C)c2C)c1
InChIInChI=1S/C21H25N5O3S/c1-13-7-6-8-18(14(13)2)26-21(23-24-25-26)30-12-20(27)22-15(3)17-11-16(28-4)9-10-19(17)29-5/h6-11,15H,12H2,1-5H3,(H,22,27)
InChIKeyNOIIHFOQKXYAKL-UHFFFAOYSA-N
XLogP3.27
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 46611991
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 46828934
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51207601
N-[2-[(2,4-dimethoxyphenyl)methyl]pyrazol-3-yl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 67094491
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 26644049
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7647417
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 43040807
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8798833
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7856057
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 55426669
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8691771
2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 1175477

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 55402478) is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(OC)c(C(C)NC(=O)CSc2nnnn2-c2cccc(C)c2C)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is NOIIHFOQKXYAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13-7-6-8-18(14(13)2)26-21(23-24-25-26)30-12-20(27)22-15(3)17-11-16(28-4)9-10-19(17)29-5/h6-11,15H,12H2,1-5H3,(H,22,27).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 427.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 55402478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).