[5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C20H23FN2OS — CID 58211533

IUPAC[5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(SCc2cncc(C(=O)N3CCC(C)CC3)c2)ccc1F
InChIInChI=1S/C20H23FN2OS/c1-14-5-7-23(8-6-14)20(24)17-10-16(11-22-12-17)13-25-18-3-4-19(21)15(2)9-18/h3-4,9-12,14H,5-8,13H2,1-2H3
InChIKeySILHZCWKWNSTAX-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.69
Rot. Bonds4

About [5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 58211533) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is [5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID58211533
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name[5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(SCc2cncc(C(=O)N3CCC(C)CC3)c2)ccc1F
InChIInChI=1S/C20H23FN2OS/c1-14-5-7-23(8-6-14)20(24)17-10-16(11-22-12-17)13-25-18-3-4-19(21)15(2)9-18/h3-4,9-12,14H,5-8,13H2,1-2H3
InChIKeySILHZCWKWNSTAX-UHFFFAOYSA-N
XLogP4.69
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 58211533) is [5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is Cc1cc(SCc2cncc(C(=O)N3CCC(C)CC3)c2)ccc1F.
What is the InChIKey of [5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is SILHZCWKWNSTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2OS/c1-14-5-7-23(8-6-14)20(24)17-10-16(11-22-12-17)13-25-18-3-4-19(21)15(2)9-18/h3-4,9-12,14H,5-8,13H2,1-2H3.
What are the key properties of [5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 358.48 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).