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

C19H17FN2O3S — CID 31750768

IUPAC(4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c1-12-17(13(2)25-22-12)11-26-18-16(4-3-9-21-18)19(23)24-10-14-5-7-15(20)8-6-14/h3-9H,10-11H2,1-2H3
InChIKeyAILUSLACCJGHEQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.47
Rot. Bonds6

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

(4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 31750768) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID31750768
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name(4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c1-12-17(13(2)25-22-12)11-26-18-16(4-3-9-21-18)19(23)24-10-14-5-7-15(20)8-6-14/h3-9H,10-11H2,1-2H3
InChIKeyAILUSLACCJGHEQ-UHFFFAOYSA-N
XLogP4.47
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 31750768) is (4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1noc(C)c1CSc1ncccc1C(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is AILUSLACCJGHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-12-17(13(2)25-22-12)11-26-18-16(4-3-9-21-18)19(23)24-10-14-5-7-15(20)8-6-14/h3-9H,10-11H2,1-2H3.
What are the key properties of (4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
(4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 31750768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).