3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole

C19H19ClN2OS — CID 2726201

IUPAC3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(CSc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H19ClN2OS/c1-19(2,3)14-6-4-13(5-7-14)18-21-17(23-22-18)12-24-16-10-8-15(20)9-11-16/h4-11H,12H2,1-3H3
InChIKeyGMVFCIZOWOGIET-UHFFFAOYSA-N
MW358.89 g/mol
LogP5.98
Rot. Bonds4

About 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 2726201) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID2726201
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC Name3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(CSc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H19ClN2OS/c1-19(2,3)14-6-4-13(5-7-14)18-21-17(23-22-18)12-24-16-10-8-15(20)9-11-16/h4-11H,12H2,1-3H3
InChIKeyGMVFCIZOWOGIET-UHFFFAOYSA-N
XLogP5.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole 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

5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
5-[(4-fluorophenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55530125
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2743357
4-tert-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 51064630
3-(4-chlorophenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8515136
3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95919484
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
CID 66231056
3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
CID 95923148
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-2-amine
CID 43249825
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 2726201) is 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is CC(C)(C)c1ccc(-c2noc(CSc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is GMVFCIZOWOGIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2OS/c1-19(2,3)14-6-4-13(5-7-14)18-21-17(23-22-18)12-24-16-10-8-15(20)9-11-16/h4-11H,12H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 358.89 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2726201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).