1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone

C21H25NO3S — CID 24790656

IUPAC1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)s1
InChIInChI=1S/C21H25NO3S/c1-15-6-3-4-7-17(15)12-21(14-23)10-5-11-22(13-21)20(25)19-9-8-18(26-19)16(2)24/h3-4,6-9,23H,5,10-14H2,1-2H3
InChIKeyNEEAHNOYMIVYHB-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.72
Rot. Bonds5

About 1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone

1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 24790656) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID24790656
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)s1
InChIInChI=1S/C21H25NO3S/c1-15-6-3-4-7-17(15)12-21(14-23)10-5-11-22(13-21)20(25)19-9-8-18(26-19)16(2)24/h3-4,6-9,23H,5,10-14H2,1-2H3
InChIKeyNEEAHNOYMIVYHB-UHFFFAOYSA-N
XLogP3.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone (CID 24790656) is 1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)s1.
What is the InChIKey of 1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is NEEAHNOYMIVYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-15-6-3-4-7-17(15)12-21(14-23)10-5-11-22(13-21)20(25)19-9-8-18(26-19)16(2)24/h3-4,6-9,23H,5,10-14H2,1-2H3.
What are the key properties of 1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 371.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 24790656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).