(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one

C16H18N2O4S — CID 7418524

IUPAC(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCOc1cc(OC)cc(-c2nnc(S[C@H]3CCCCC3=O)o2)c1
InChIInChI=1S/C16H18N2O4S/c1-20-11-7-10(8-12(9-11)21-2)15-17-18-16(22-15)23-14-6-4-3-5-13(14)19/h7-9,14H,3-6H2,1-2H3/t14-/m0/s1
InChIKeyCIDFBPCCKPQQLD-AWEZNQCLSA-N
MW334.40 g/mol
LogP3.36
Rot. Bonds5

About (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one

(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one (PubChem CID 7418524) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
PubChem CID7418524
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCOc1cc(OC)cc(-c2nnc(S[C@H]3CCCCC3=O)o2)c1
InChIInChI=1S/C16H18N2O4S/c1-20-11-7-10(8-12(9-11)21-2)15-17-18-16(22-15)23-14-6-4-3-5-13(14)19/h7-9,14H,3-6H2,1-2H3/t14-/m0/s1
InChIKeyCIDFBPCCKPQQLD-AWEZNQCLSA-N
XLogP3.36
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one with MolForge

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Related Compounds

(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 2415533
(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]cyclohexan-1-one
CID 7861362
(2R)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7533310
(2S)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7417603
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7562624
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7907124
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one
CID 42945292
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7418506
2-(3,5-dimethoxyphenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8602753
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 7683508
N-(cyclohexylcarbamoyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4823723
2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 86806278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one (CID 7418524) is (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one is COc1cc(OC)cc(-c2nnc(S[C@H]3CCCCC3=O)o2)c1.
What is the InChIKey of (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is CIDFBPCCKPQQLD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-20-11-7-10(8-12(9-11)21-2)15-17-18-16(22-15)23-14-6-4-3-5-13(14)19/h7-9,14H,3-6H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 334.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 7418524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).