1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

C14H18ClN3OS — CID 120867338

IUPAC1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(C(C)Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H18ClN3OS/c1-9(16-3)8-13-17-14(19-18-13)10(2)20-12-6-4-11(15)5-7-12/h4-7,9-10,16H,8H2,1-3H3
InChIKeyVBWBFGOFJVWARP-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.73
Rot. Bonds6

About 1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120867338) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120867338
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(C(C)Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H18ClN3OS/c1-9(16-3)8-13-17-14(19-18-13)10(2)20-12-6-4-11(15)5-7-12/h4-7,9-10,16H,8H2,1-3H3
InChIKeyVBWBFGOFJVWARP-UHFFFAOYSA-N
XLogP3.73
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[5-(1-phenylsulfanylpropyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868307
4-chloro-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120866044
1-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865529
4-chloro-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]benzamide
CID 120866059
1-[5-[(3-chlorophenyl)-(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865877
1-[5-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866776
5-[(1R)-1-(4-chlorophenyl)sulfanylethyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 25421917
1-[5-[1-(4-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120869326
N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869477
1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone
CID 120866425
(1R)-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904228
1-[5-[1-(2,3-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868131

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120867338) is 1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(C(C)Sc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is VBWBFGOFJVWARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-9(16-3)8-13-17-14(19-18-13)10(2)20-12-6-4-11(15)5-7-12/h4-7,9-10,16H,8H2,1-3H3.
What are the key properties of 1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 311.84 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120867338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).