(2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone

C18H19F2NO2S — CID 15728742

IUPAC(2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone
SMILESCN1CCC(C(O)c2ccsc2C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H19F2NO2S/c1-21-7-4-11(5-8-21)16(22)14-6-9-24-18(14)17(23)13-3-2-12(19)10-15(13)20/h2-3,6,9-11,16,22H,4-5,7-8H2,1H3
InChIKeyJQTSXMYUFASTAP-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.63
Rot. Bonds4

About (2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone

(2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone (PubChem CID 15728742) has the molecular formula C18H19F2NO2S and a molecular weight of 351.42 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone
PubChem CID15728742
Molecular FormulaC18H19F2NO2S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone
SMILESCN1CCC(C(O)c2ccsc2C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H19F2NO2S/c1-21-7-4-11(5-8-21)16(22)14-6-9-24-18(14)17(23)13-3-2-12(19)10-15(13)20/h2-3,6,9-11,16,22H,4-5,7-8H2,1H3
InChIKeyJQTSXMYUFASTAP-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone (CID 15728742) is (2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone is CN1CCC(C(O)c2ccsc2C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of (2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone?
The InChIKey is JQTSXMYUFASTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2S/c1-21-7-4-11(5-8-21)16(22)14-6-9-24-18(14)17(23)13-3-2-12(19)10-15(13)20/h2-3,6,9-11,16,22H,4-5,7-8H2,1H3.
What are the key properties of (2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone?
(2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone has a molecular weight of 351.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 15728742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).