(4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C19H15N3O3S — CID 8836167

IUPAC(4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)OCc2ccc(C#N)cc2)no1
InChIInChI=1S/C19H15N3O3S/c1-13-9-16(22-25-13)12-26-18-17(3-2-8-21-18)19(23)24-11-15-6-4-14(10-20)5-7-15/h2-9H,11-12H2,1H3
InChIKeyZOENOAYQCZYOTG-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.90
Rot. Bonds6

About (4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

(4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 8836167) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID8836167
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name(4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)OCc2ccc(C#N)cc2)no1
InChIInChI=1S/C19H15N3O3S/c1-13-9-16(22-25-13)12-26-18-17(3-2-8-21-18)19(23)24-11-15-6-4-14(10-20)5-7-15/h2-9H,11-12H2,1H3
InChIKeyZOENOAYQCZYOTG-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

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Related Compounds

(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836176
(6-methoxynaphthalen-2-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55554775
N-[1-(4-cyanophenyl)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 134035085
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 8948231
phenacyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836264
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55391889
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8815152
[2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836315
(3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55971811
2-(2-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 47009465
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836438
[2-(2-methylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836197

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 8836167) is (4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1cc(CSc2ncccc2C(=O)OCc2ccc(C#N)cc2)no1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is ZOENOAYQCZYOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-13-9-16(22-25-13)12-26-18-17(3-2-8-21-18)19(23)24-11-15-6-4-14(10-20)5-7-15/h2-9H,11-12H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
(4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate 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 (4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 8836167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).