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

C19H17FN2O3S — CID 18192515

IUPAC(3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCc1cccc(F)c1
InChIInChI=1S/C19H17FN2O3S/c1-12-17(13(2)25-22-12)11-26-18-16(7-4-8-21-18)19(23)24-10-14-5-3-6-15(20)9-14/h3-9H,10-11H2,1-2H3
InChIKeyCFZKTWIOINGGLK-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.47
Rot. Bonds6

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

(3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 18192515) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID18192515
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name(3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCc1cccc(F)c1
InChIInChI=1S/C19H17FN2O3S/c1-12-17(13(2)25-22-12)11-26-18-16(7-4-8-21-18)19(23)24-10-14-5-3-6-15(20)9-14/h3-9H,10-11H2,1-2H3
InChIKeyCFZKTWIOINGGLK-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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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097881
(4-Nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2427957
Methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
CID 2411794
2-Fluorobenzyl 2-(methylthio)nicotinate
CID 2417716
[4-(4-Fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097407
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764933
Ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate
CID 59446383
1-[1-[4-(Difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2398669
3-Nitrobenzyl 2-(methylthio)nicotinate
CID 2427941
N-(4-fluorophenyl)-6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 46897734
N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 46897735
Ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate
CID 2745948

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 18192515) is (3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1noc(C)c1CSc1ncccc1C(=O)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is CFZKTWIOINGGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-12-17(13(2)25-22-12)11-26-18-16(7-4-8-21-18)19(23)24-10-14-5-3-6-15(20)9-14/h3-9H,10-11H2,1-2H3.
What are the key properties of (3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
(3-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 (3-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 18192515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).