N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide

C20H20N6O2S — CID 2608994

IUPACN-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C20H20N6O2S/c1-15-9-10-18(28-2)17(13-15)26-20(22-23-24-26)29-14-19(27)25(12-6-11-21)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3
InChIKeyOQFAKUIWFONPDB-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.02
Rot. Bonds8

About N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide

N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide (PubChem CID 2608994) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
PubChem CID2608994
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC NameN-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C20H20N6O2S/c1-15-9-10-18(28-2)17(13-15)26-20(22-23-24-26)29-14-19(27)25(12-6-11-21)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3
InChIKeyOQFAKUIWFONPDB-UHFFFAOYSA-N
XLogP3.02
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 31099090
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 16509647
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615643
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2084745
N-butyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 8682840
(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877968
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 7674233
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 16536113
N-(2-cyanoethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 16536799
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 7856074
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile
CID 135415497

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide (CID 2608994) is N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide is COc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide?
The InChIKey is OQFAKUIWFONPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-15-9-10-18(28-2)17(13-15)26-20(22-23-24-26)29-14-19(27)25(12-6-11-21)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide?
N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide has a molecular weight of 408.49 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 2608994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).