[5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C19H20F2N2OS — CID 58210648

IUPAC[5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cncc(CSc3ccc(F)cc3F)c2)CC1
InChIInChI=1S/C19H20F2N2OS/c1-13-4-6-23(7-5-13)19(24)15-8-14(10-22-11-15)12-25-18-3-2-16(20)9-17(18)21/h2-3,8-11,13H,4-7,12H2,1H3
InChIKeyDKTVIIVGMUEIED-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.52
Rot. Bonds4

About [5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 58210648) has the molecular formula C19H20F2N2OS and a molecular weight of 362.45 g/mol. Its IUPAC name is [5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID58210648
Molecular FormulaC19H20F2N2OS
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cncc(CSc3ccc(F)cc3F)c2)CC1
InChIInChI=1S/C19H20F2N2OS/c1-13-4-6-23(7-5-13)19(24)15-8-14(10-22-11-15)12-25-18-3-2-16(20)9-17(18)21/h2-3,8-11,13H,4-7,12H2,1H3
InChIKeyDKTVIIVGMUEIED-UHFFFAOYSA-N
XLogP4.52
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 58210648) is [5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cncc(CSc3ccc(F)cc3F)c2)CC1.
What is the InChIKey of [5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is DKTVIIVGMUEIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2OS/c1-13-4-6-23(7-5-13)19(24)15-8-14(10-22-11-15)12-25-18-3-2-16(20)9-17(18)21/h2-3,8-11,13H,4-7,12H2,1H3.
What are the key properties of [5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 362.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,4-difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).