4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile

C21H21FN2OS — CID 155231681

IUPAC4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile
SMILESCC(=O)N1CCC(CSc2ccc(-c3ccc(C#N)cc3)c(F)c2)CC1
InChIInChI=1S/C21H21FN2OS/c1-15(25)24-10-8-17(9-11-24)14-26-19-6-7-20(21(22)12-19)18-4-2-16(13-23)3-5-18/h2-7,12,17H,8-11,14H2,1H3
InChIKeyDTNSIVAOTBSPRD-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.71
Rot. Bonds4

About 4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile

4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile (PubChem CID 155231681) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile
PubChem CID155231681
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile
SMILESCC(=O)N1CCC(CSc2ccc(-c3ccc(C#N)cc3)c(F)c2)CC1
InChIInChI=1S/C21H21FN2OS/c1-15(25)24-10-8-17(9-11-24)14-26-19-6-7-20(21(22)12-19)18-4-2-16(13-23)3-5-18/h2-7,12,17H,8-11,14H2,1H3
InChIKeyDTNSIVAOTBSPRD-UHFFFAOYSA-N
XLogP4.71
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile (CID 155231681) is 4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile is CC(=O)N1CCC(CSc2ccc(-c3ccc(C#N)cc3)c(F)c2)CC1.
What is the InChIKey of 4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile?
The InChIKey is DTNSIVAOTBSPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS/c1-15(25)24-10-8-17(9-11-24)14-26-19-6-7-20(21(22)12-19)18-4-2-16(13-23)3-5-18/h2-7,12,17H,8-11,14H2,1H3.
What are the key properties of 4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile?
4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile has a molecular weight of 368.48 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 155231681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).