N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide

C21H22N6OS — CID 2084745

IUPACN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2cccc(C)c2)c1
InChIInChI=1S/C21H22N6OS/c1-15-6-4-7-18(11-15)27-21(23-24-25-27)29-14-20(28)26(9-5-8-22)19-12-16(2)10-17(3)13-19/h4,6-7,10-13H,5,9,14H2,1-3H3
InChIKeyNGPPSZWLJSGVKO-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.63
Rot. Bonds7

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

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 2084745) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID2084745
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2cccc(C)c2)c1
InChIInChI=1S/C21H22N6OS/c1-15-6-4-7-18(11-15)27-21(23-24-25-27)29-14-20(28)26(9-5-8-22)19-12-16(2)10-17(3)13-19/h4,6-7,10-13H,5,9,14H2,1-3H3
InChIKeyNGPPSZWLJSGVKO-UHFFFAOYSA-N
XLogP3.63
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615643
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 16509647
N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 2608994
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 36629346
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 7674233
N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 31099090
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2652636
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 21178908
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 4796836
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533056
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
CID 858457
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2646063

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 2084745) is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2cccc(C)c2)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is NGPPSZWLJSGVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-15-6-4-7-18(11-15)27-21(23-24-25-27)29-14-20(28)26(9-5-8-22)19-12-16(2)10-17(3)13-19/h4,6-7,10-13H,5,9,14H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 406.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 2084745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).