1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

C13H16ClN3OS — CID 43103025

IUPAC1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc(Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3OS/c1-19-7-6-11(15)13-16-12(17-18-13)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8,15H2,1H3
InChIKeyPGOHPLWPNCVIIT-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.07
Rot. Bonds6

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

1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 43103025) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID43103025
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc(Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3OS/c1-19-7-6-11(15)13-16-12(17-18-13)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8,15H2,1H3
InChIKeyPGOHPLWPNCVIIT-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-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

(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93259654
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43452599
(1R)-1-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909543
3-methylsulfanyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55079446
3-methylsulfanyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43670404
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909517
3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347122
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropan-1-amine
CID 79405955
1-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 115345398
(1R)-3-methylsulfanyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909461
4-[[5-(1-amino-3-methoxypropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 55076144
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 43103025) is 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is CSCCC(N)c1nc(Cc2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is PGOHPLWPNCVIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-19-7-6-11(15)13-16-12(17-18-13)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8,15H2,1H3.
What are the key properties of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 297.81 g/mol, XLogP of 3.07, 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)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 43103025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).