1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one

C14H20ClNOS — CID 102961373

IUPAC1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
SMILESCC1CCN(C(=O)CCCc2cccs2)CC1Cl
InChIInChI=1S/C14H20ClNOS/c1-11-7-8-16(10-13(11)15)14(17)6-2-4-12-5-3-9-18-12/h3,5,9,11,13H,2,4,6-8,10H2,1H3
InChIKeyAGEBNRCYPXTKFE-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.55
Rot. Bonds4

About 1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one

1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one (PubChem CID 102961373) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
PubChem CID102961373
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
SMILESCC1CCN(C(=O)CCCc2cccs2)CC1Cl
InChIInChI=1S/C14H20ClNOS/c1-11-7-8-16(10-13(11)15)14(17)6-2-4-12-5-3-9-18-12/h3,5,9,11,13H,2,4,6-8,10H2,1H3
InChIKeyAGEBNRCYPXTKFE-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
1-(4-amino-3-ethylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 81457987
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
3-methyl-1-(4-thiophen-2-ylbutanoyl)piperidin-4-one
CID 114499910
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119484105
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
CID 120952295
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 156603833
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one (CID 102961373) is 1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one is CC1CCN(C(=O)CCCc2cccs2)CC1Cl.
What is the InChIKey of 1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one?
The InChIKey is AGEBNRCYPXTKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-11-7-8-16(10-13(11)15)14(17)6-2-4-12-5-3-9-18-12/h3,5,9,11,13H,2,4,6-8,10H2,1H3.
What are the key properties of 1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one?
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one has a molecular weight of 285.84 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 102961373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).