1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one

C19H24N2OS — CID 42216952

IUPAC1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C19H24N2OS/c22-19(12-4-10-18-11-6-14-23-18)21-13-5-9-17(15-21)20-16-7-2-1-3-8-16/h1-3,6-8,11,14,17,20H,4-5,9-10,12-13,15H2/t17-/m0/s1
InChIKeyOMRKJQQLFSTTOM-KRWDZBQOSA-N
MW328.48 g/mol
LogP4.17
Rot. Bonds6

About 1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 42216952) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID42216952
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C19H24N2OS/c22-19(12-4-10-18-11-6-14-23-18)21-13-5-9-17(15-21)20-16-7-2-1-3-8-16/h1-3,6-8,11,14,17,20H,4-5,9-10,12-13,15H2/t17-/m0/s1
InChIKeyOMRKJQQLFSTTOM-KRWDZBQOSA-N
XLogP4.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxamide
CID 119482155
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
N-[[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 45252310
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849724
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849723
1-(3-anilinopiperidin-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705047
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129468894
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 42216952) is 1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CCC[C@H](Nc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is OMRKJQQLFSTTOM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N2OS/c22-19(12-4-10-18-11-6-14-23-18)21-13-5-9-17(15-21)20-16-7-2-1-3-8-16/h1-3,6-8,11,14,17,20H,4-5,9-10,12-13,15H2/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 328.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 42216952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).