(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

C13H14N2O3S — CID 4781705

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1c(C)noc1C
InChIInChI=1S/C13H14N2O3S/c1-8-11(9(2)18-15-8)7-17-13(16)10-5-4-6-14-12(10)19-3/h4-6H,7H2,1-3H3
InChIKeyFSTAQCRJBNHJMH-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.77
Rot. Bonds4

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 4781705) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID4781705
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1c(C)noc1C
InChIInChI=1S/C13H14N2O3S/c1-8-11(9(2)18-15-8)7-17-13(16)10-5-4-6-14-12(10)19-3/h4-6H,7H2,1-3H3
InChIKeyFSTAQCRJBNHJMH-UHFFFAOYSA-N
XLogP2.77
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8815152
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,3-dimethylbenzoate
CID 2364748
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 16529596
(3-methylquinoxalin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 18079281
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18075732
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765691
[2-(tert-butylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 18192501
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46611502
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2098412
(2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751944
2-(2-chlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751566

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 4781705) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1c(C)noc1C.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is FSTAQCRJBNHJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-11(9(2)18-15-8)7-17-13(16)10-5-4-6-14-12(10)19-3/h4-6H,7H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4781705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).