(2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone

C19H22FNO2S — CID 19784417

IUPAC(2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone
SMILESCc1cccc(C(=O)c2sccc2C(O)C2CCN(C)CC2)c1F
InChIInChI=1S/C19H22FNO2S/c1-12-4-3-5-14(16(12)20)18(23)19-15(8-11-24-19)17(22)13-6-9-21(2)10-7-13/h3-5,8,11,13,17,22H,6-7,9-10H2,1-2H3
InChIKeySWZFDRAKPPMGGR-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.80
Rot. Bonds4

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

(2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone (PubChem CID 19784417) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is (2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone
PubChem CID19784417
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name(2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone
SMILESCc1cccc(C(=O)c2sccc2C(O)C2CCN(C)CC2)c1F
InChIInChI=1S/C19H22FNO2S/c1-12-4-3-5-14(16(12)20)18(23)19-15(8-11-24-19)17(22)13-6-9-21(2)10-7-13/h3-5,8,11,13,17,22H,6-7,9-10H2,1-2H3
InChIKeySWZFDRAKPPMGGR-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone?
The IUPAC name of (2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone (CID 19784417) is (2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for (2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone?
The canonical SMILES for (2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone is Cc1cccc(C(=O)c2sccc2C(O)C2CCN(C)CC2)c1F.
What is the InChIKey of (2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone?
The InChIKey is SWZFDRAKPPMGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-12-4-3-5-14(16(12)20)18(23)19-15(8-11-24-19)17(22)13-6-9-21(2)10-7-13/h3-5,8,11,13,17,22H,6-7,9-10H2,1-2H3.
What are the key properties of (2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone?
(2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone has a molecular weight of 347.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19784417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).