1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine

C13H16ClN3OS — CID 66231056

IUPAC1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3OS/c1-2-11(15)7-19-8-12-16-13(17-18-12)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8,15H2,1H3
InChIKeyYCIDSTAOLGBRFI-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.36
Rot. Bonds6

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

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine (PubChem CID 66231056) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
PubChem CID66231056
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3OS/c1-2-11(15)7-19-8-12-16-13(17-18-12)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8,15H2,1H3
InChIKeyYCIDSTAOLGBRFI-UHFFFAOYSA-N
XLogP3.36
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-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-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
CID 66229386
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352628
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylazanium
CID 7385191
3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2726201
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide
CID 50759756
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine
CID 43249391
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 43102262
2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348856
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate
CID 77060292
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine (CID 66231056) is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine is CCC(N)CSCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine?
The InChIKey is YCIDSTAOLGBRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-2-11(15)7-19-8-12-16-13(17-18-12)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8,15H2,1H3.
What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine?
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine has a molecular weight of 297.81 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66231056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).