2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone

C19H21FN2OS — CID 22585659

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C19H21FN2OS/c20-18-3-1-15(2-4-18)13-24-14-19(23)22-11-7-17(8-12-22)16-5-9-21-10-6-16/h1-6,9-10,17H,7-8,11-14H2
InChIKeyDRXWEOKOLIJGJA-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.86
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone

2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone (PubChem CID 22585659) has the molecular formula C19H21FN2OS and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
PubChem CID22585659
Molecular FormulaC19H21FN2OS
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C19H21FN2OS/c20-18-3-1-15(2-4-18)13-24-14-19(23)22-11-7-17(8-12-22)16-5-9-21-10-6-16/h1-6,9-10,17H,7-8,11-14H2
InChIKeyDRXWEOKOLIJGJA-UHFFFAOYSA-N
XLogP3.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2731886
N-(2-cyanoethyl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 4878299
3-(4-Fluorophenyl)-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 5080345
N-(2-(1-benzylpiperidin-4-yl)ethyl)-N-(pyridin-4-yl)acetamide
CID 9974344
2-(4-(4-Ethylphenyl)pyridin-3-yl)-3-isobutylthiazolidin-4-one
CID 10246646
3-Isobutyl-2-(4-p-tolylpyridin-3-yl)thiazolidin-4-one
CID 10404129
3-Isobutyl-2-(3-(4-vinylphenyl)pyridin-4-yl)thiazolidin-4-one
CID 10404882
3-Isobutyl-2-(4-(4-vinylphenyl)pyridin-3-yl)thiazolidin-4-one
CID 10427267
1-[4-(13-Fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885628
1-[4-(14-Fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885629
(R)-3-isobutyl-2-(4-p-tolylpyridin-3-yl)thiazolidin-4-one
CID 16659193
3-Isobutyl-2-(3-p-tolylpyridin-4-yl)thiazolidin-4-one
CID 44430928

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone (CID 22585659) is 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone is O=C(CSCc1ccc(F)cc1)N1CCC(c2ccncc2)CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
The InChIKey is DRXWEOKOLIJGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS/c20-18-3-1-15(2-4-18)13-24-14-19(23)22-11-7-17(8-12-22)16-5-9-21-10-6-16/h1-6,9-10,17H,7-8,11-14H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone has a molecular weight of 344.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 22585659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).