2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone

C22H21ClN2O2S — CID 7907072

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H21ClN2O2S/c23-19-12-10-18(11-13-19)21-24-25-22(27-21)28-14-20(26)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15H,1-5,14H2
InChIKeyPGHAWHYGZFNKDW-UHFFFAOYSA-N
MW412.94 g/mol
LogP6.41
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone (PubChem CID 7907072) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone
PubChem CID7907072
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H21ClN2O2S/c23-19-12-10-18(11-13-19)21-24-25-22(27-21)28-14-20(26)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15H,1-5,14H2
InChIKeyPGHAWHYGZFNKDW-UHFFFAOYSA-N
XLogP6.41
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7907080
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-cyclopropylacetamide
CID 55587522
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
CID 8675663
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 861518
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1071905
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
2-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 25156620
1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3874267
2-(4-chlorophenyl)-5-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30701901
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 7558933
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7558854

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone (CID 7907072) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone is O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone?
The InChIKey is PGHAWHYGZFNKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c23-19-12-10-18(11-13-19)21-24-25-22(27-21)28-14-20(26)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15H,1-5,14H2.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone has a molecular weight of 412.94 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone is sourced from PubChem (CID 7907072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).