2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H18ClN3O3S — CID 6972420

IUPAC2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(Sc2nnc(CNc3ccc(Cl)cc3)o2)=C(O)C1
InChIInChI=1S/C17H18ClN3O3S/c1-17(2)7-12(22)15(13(23)8-17)25-16-21-20-14(24-16)9-19-11-5-3-10(18)4-6-11/h3-6,19,22H,7-9H2,1-2H3
InChIKeyMHAHIDNEENFDEB-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.59
Rot. Bonds5

About 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 6972420) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID6972420
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(Sc2nnc(CNc3ccc(Cl)cc3)o2)=C(O)C1
InChIInChI=1S/C17H18ClN3O3S/c1-17(2)7-12(22)15(13(23)8-17)25-16-21-20-14(24-16)9-19-11-5-3-10(18)4-6-11/h3-6,19,22H,7-9H2,1-2H3
InChIKeyMHAHIDNEENFDEB-UHFFFAOYSA-N
XLogP4.59
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 4737759
4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6971143
N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1130152
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenol;hydrochloride
CID 127026210
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 6972417
3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one
CID 795039
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1431900
N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
CID 1133978
2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1431905
2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 1155316
2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1124651

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 6972420) is 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(Sc2nnc(CNc3ccc(Cl)cc3)o2)=C(O)C1.
What is the InChIKey of 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is MHAHIDNEENFDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-17(2)7-12(22)15(13(23)8-17)25-16-21-20-14(24-16)9-19-11-5-3-10(18)4-6-11/h3-6,19,22H,7-9H2,1-2H3.
What are the key properties of 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 379.87 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 6972420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).