1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one

C17H19ClN2O2S — CID 42988116

IUPAC1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
SMILESCC(Sc1nnc(C2CCCCC2)o1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O2S/c1-11(15(21)12-7-9-14(18)10-8-12)23-17-20-19-16(22-17)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3
InChIKeyYKJTYFRRNCLVGZ-UHFFFAOYSA-N
MW350.87 g/mol
LogP5.13
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one

1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 42988116) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
PubChem CID42988116
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
SMILESCC(Sc1nnc(C2CCCCC2)o1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O2S/c1-11(15(21)12-7-9-14(18)10-8-12)23-17-20-19-16(22-17)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3
InChIKeyYKJTYFRRNCLVGZ-UHFFFAOYSA-N
XLogP5.13
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.87
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 51128680
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 3458981
(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 40608920
(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9487644
(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7405057
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 42554777
(2S)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 7558904
ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7957453
(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8522142
1-(4-chlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 16560250
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7444473
N-[4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 46805926

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (CID 42988116) is 1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is CC(Sc1nnc(C2CCCCC2)o1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is YKJTYFRRNCLVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-11(15(21)12-7-9-14(18)10-8-12)23-17-20-19-16(22-17)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 350.87 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 42988116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).