[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C20H23FN2O2S — CID 53150781

IUPAC[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCC(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2O2S/c1-26-19-18(3-2-11-22-19)20(24)23-12-8-15(9-13-23)10-14-25-17-6-4-16(21)5-7-17/h2-7,11,15H,8-10,12-14H2,1H3
InChIKeyRDDVNSIRUQCVER-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.26
Rot. Bonds6

About [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 53150781) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID53150781
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCC(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2O2S/c1-26-19-18(3-2-11-22-19)20(24)23-12-8-15(9-13-23)10-14-25-17-6-4-16(21)5-7-17/h2-7,11,15H,8-10,12-14H2,1H3
InChIKeyRDDVNSIRUQCVER-UHFFFAOYSA-N
XLogP4.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 53150781) is [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CCC(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is RDDVNSIRUQCVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-26-19-18(3-2-11-22-19)20(24)23-12-8-15(9-13-23)10-14-25-17-6-4-16(21)5-7-17/h2-7,11,15H,8-10,12-14H2,1H3.
What are the key properties of [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 374.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 53150781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).