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

C13H16ClN3OS — CID 115428146

IUPAC2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)(CN)c1nc(CSc2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,8-15)12-16-11(17-18-12)7-19-10-5-3-9(14)4-6-10/h3-6H,7-8,15H2,1-2H3
InChIKeyUAUXPJAPFXIPKR-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.25
Rot. Bonds5

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

2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 115428146) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID115428146
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)(CN)c1nc(CSc2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,8-15)12-16-11(17-18-12)7-19-10-5-3-9(14)4-6-10/h3-6H,7-8,15H2,1-2H3
InChIKeyUAUXPJAPFXIPKR-UHFFFAOYSA-N
XLogP3.25
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine 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-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428140
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66151736
5-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316
[1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 115433795
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 66144794
3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837079
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428079
(1R)-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904228
ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate
CID 66143950
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743037
2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430621
2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113308031

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 115428146) is 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CC(C)(CN)c1nc(CSc2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is UAUXPJAPFXIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-13(2,8-15)12-16-11(17-18-12)7-19-10-5-3-9(14)4-6-10/h3-6H,7-8,15H2,1-2H3.
What are the key properties of 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 297.81 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 115428146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).