1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone

C15H18ClN3O2S — CID 120866425

IUPAC1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone
SMILESCNC(C)Cc1noc(CSCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H18ClN3O2S/c1-10(17-2)7-14-18-15(21-19-14)9-22-8-13(20)11-3-5-12(16)6-4-11/h3-6,10,17H,7-9H2,1-2H3
InChIKeyCZNVHBNHKXZLBU-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.99
Rot. Bonds8

About 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone

1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone (PubChem CID 120866425) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone
PubChem CID120866425
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone
SMILESCNC(C)Cc1noc(CSCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H18ClN3O2S/c1-10(17-2)7-14-18-15(21-19-14)9-22-8-13(20)11-3-5-12(16)6-4-11/h3-6,10,17H,7-9H2,1-2H3
InChIKeyCZNVHBNHKXZLBU-UHFFFAOYSA-N
XLogP2.99
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone with MolForge

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Related Compounds

4-chloro-N-methyl-N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 120867320
1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
CID 120866506
1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867338
4-chloro-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]benzamide
CID 120866059
(4-chlorophenyl)-[3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;hydrochloride
CID 120864845
4-chloro-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120866044
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868456
1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866771
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide
CID 50759756
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 50759800
5-chloro-2-methoxy-N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]aniline;hydrochloride
CID 120865950

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone (CID 120866425) is 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone is CNC(C)Cc1noc(CSCC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone?
The InChIKey is CZNVHBNHKXZLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-10(17-2)7-14-18-15(21-19-14)9-22-8-13(20)11-3-5-12(16)6-4-11/h3-6,10,17H,7-9H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone has a molecular weight of 339.85 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone is sourced from PubChem (CID 120866425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).