N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide

C20H20N6OS — CID 2615643

IUPACN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2nnnn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N6OS/c1-15-4-8-17(9-5-15)25(13-3-12-21)19(27)14-28-20-22-23-24-26(20)18-10-6-16(2)7-11-18/h4-11H,3,13-14H2,1-2H3
InChIKeyRFXMLDPLOYIXKT-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.32
Rot. Bonds7

About N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 2615643) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID2615643
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC NameN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2nnnn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N6OS/c1-15-4-8-17(9-5-15)25(13-3-12-21)19(27)14-28-20-22-23-24-26(20)18-10-6-16(2)7-11-18/h4-11H,3,13-14H2,1-2H3
InChIKeyRFXMLDPLOYIXKT-UHFFFAOYSA-N
XLogP3.32
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2652636
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2084745
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 16509647
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 36629346
N-ethyl-N-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684606
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2646063
N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 2608994
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N,N-diphenylacetamide
CID 3905236
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 2615933
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
N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7692214

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 2615643) is N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(N(CCC#N)C(=O)CSc2nnnn2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is RFXMLDPLOYIXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-15-4-8-17(9-5-15)25(13-3-12-21)19(27)14-28-20-22-23-24-26(20)18-10-6-16(2)7-11-18/h4-11H,3,13-14H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 392.49 g/mol, XLogP of 3.32, 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-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 2615643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).