N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide

C20H19FN6OS — CID 16509647

IUPACN-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C20H19FN6OS/c1-14-4-9-18(15(2)12-14)27-20(23-24-25-27)29-13-19(28)26(11-3-10-22)17-7-5-16(21)6-8-17/h4-9,12H,3,11,13H2,1-2H3
InChIKeyHZBABDLCMDVOMT-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.46
Rot. Bonds7

About N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide

N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 16509647) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID16509647
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC NameN-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C20H19FN6OS/c1-14-4-9-18(15(2)12-14)27-20(23-24-25-27)29-13-19(28)26(11-3-10-22)17-7-5-16(21)6-8-17/h4-9,12H,3,11,13H2,1-2H3
InChIKeyHZBABDLCMDVOMT-UHFFFAOYSA-N
XLogP3.46
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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)-N-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2646063
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)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 2608994
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2084745
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 84602417
N-ethyl-N-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684606
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 36629346
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 2086785
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46646761

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 16509647) is N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide is Cc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is HZBABDLCMDVOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6OS/c1-14-4-9-18(15(2)12-14)27-20(23-24-25-27)29-13-19(28)26(11-3-10-22)17-7-5-16(21)6-8-17/h4-9,12H,3,11,13H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 410.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16509647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).