N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C21H21ClN6OS — CID 36629346

IUPACN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)cc1C
InChIInChI=1S/C21H21ClN6OS/c1-14-5-6-18(11-15(14)2)28-21(24-25-26-28)30-13-20(29)27(10-4-9-23)17-7-8-19(22)16(3)12-17/h5-8,11-12H,4,10,13H2,1-3H3
InChIKeyYVRJGEPAISVTIR-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.28
Rot. Bonds7

About N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 36629346) has the molecular formula C21H21ClN6OS and a molecular weight of 440.96 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID36629346
Molecular FormulaC21H21ClN6OS
Molecular Weight440.96 g/mol
Exact Mass440.12
IUPAC NameN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)cc1C
InChIInChI=1S/C21H21ClN6OS/c1-14-5-6-18(11-15(14)2)28-21(24-25-26-28)30-13-20(29)27(10-4-9-23)17-7-8-19(22)16(3)12-17/h5-8,11-12H,4,10,13H2,1-3H3
InChIKeyYVRJGEPAISVTIR-UHFFFAOYSA-N
XLogP4.28
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615643
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)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 55465556
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7534557
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24569849
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46669970
N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 2608994
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 24571297
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46669556
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 55481662

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 36629346) is N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)cc1C.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is YVRJGEPAISVTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6OS/c1-14-5-6-18(11-15(14)2)28-21(24-25-26-28)30-13-20(29)27(10-4-9-23)17-7-8-19(22)16(3)12-17/h5-8,11-12H,4,10,13H2,1-3H3.
What are the key properties of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 440.96 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 36629346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).