[6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

C18H19FN2O2S — CID 47021058

IUPAC[6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(SCCOc2ccc(F)cc2)nc1)N1CCCC1
InChIInChI=1S/C18H19FN2O2S/c19-15-4-6-16(7-5-15)23-11-12-24-17-8-3-14(13-20-17)18(22)21-9-1-2-10-21/h3-8,13H,1-2,9-12H2
InChIKeyOMQLCTIQDZIXRA-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.63
Rot. Bonds6

About [6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

[6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 47021058) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is [6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID47021058
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name[6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(SCCOc2ccc(F)cc2)nc1)N1CCCC1
InChIInChI=1S/C18H19FN2O2S/c19-15-4-6-16(7-5-15)23-11-12-24-17-8-3-14(13-20-17)18(22)21-9-1-2-10-21/h3-8,13H,1-2,9-12H2
InChIKeyOMQLCTIQDZIXRA-UHFFFAOYSA-N
XLogP3.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55535867
[6-[3-(4-methoxyphenoxy)propylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55578558
(6-methylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone
CID 142545270
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide
CID 32941899
[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 53283915
4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile
CID 146107246
N-(4-fluorophenyl)-6-(2-phenoxyethylsulfanyl)pyridine-3-carboxamide
CID 46896585
[6-[2-(6-methyl-2-pyridinyl)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 166239507
[6-[(2,6-dichlorophenyl)methylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 38081740
(4-ethylpiperazin-1-yl)-[6-(2-piperidin-1-ylethylsulfanyl)-3-pyridinyl]methanone
CID 46377940
[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 10828008
1,4-diazepan-1-yl-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
CID 24770965

Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 47021058) is [6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(SCCOc2ccc(F)cc2)nc1)N1CCCC1.
What is the InChIKey of [6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is OMQLCTIQDZIXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c19-15-4-6-16(7-5-15)23-11-12-24-17-8-3-14(13-20-17)18(22)21-9-1-2-10-21/h3-8,13H,1-2,9-12H2.
What are the key properties of [6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 346.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 47021058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).