(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

C19H15N3O3S — CID 33226134

IUPAC(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCc1noc(CSc2ccccc2C(=O)OCc2cccc(C#N)c2)n1
InChIInChI=1S/C19H15N3O3S/c1-13-21-18(25-22-13)12-26-17-8-3-2-7-16(17)19(23)24-11-15-6-4-5-14(9-15)10-20/h2-9H,11-12H2,1H3
InChIKeyFLABESLSNZTLOY-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.90
Rot. Bonds6

About (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (PubChem CID 33226134) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
PubChem CID33226134
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCc1noc(CSc2ccccc2C(=O)OCc2cccc(C#N)c2)n1
InChIInChI=1S/C19H15N3O3S/c1-13-21-18(25-22-13)12-26-17-8-3-2-7-16(17)19(23)24-11-15-6-4-5-14(9-15)10-20/h2-9H,11-12H2,1H3
InChIKeyFLABESLSNZTLOY-UHFFFAOYSA-N
XLogP3.90
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate 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

[3-(trifluoromethyl)phenyl]methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392165
(4-methylsulfanylphenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530236
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 8948231
[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155183
(4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155009
2-(4-fluorophenoxy)ethyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30604540
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530154
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155172
[2-(3-chloroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392152
[2-(2-methylanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155168
(3-cyanophenyl)methyl 2,5-dimethylbenzoate
CID 8534932
2-(2,4-dichlorophenoxy)ethyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18207118

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (CID 33226134) is (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is Cc1noc(CSc2ccccc2C(=O)OCc2cccc(C#N)c2)n1.
What is the InChIKey of (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is FLABESLSNZTLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-13-21-18(25-22-13)12-26-17-8-3-2-7-16(17)19(23)24-11-15-6-4-5-14(9-15)10-20/h2-9H,11-12H2,1H3.
What are the key properties of (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 365.41 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 33226134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).