3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

C16H25ClN2O2S — CID 45230575

IUPAC3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
SMILESCC(C)(C)CN1CCCC(O)(CNCc2ccc(Cl)s2)C1=O
InChIInChI=1S/C16H25ClN2O2S/c1-15(2,3)11-19-8-4-7-16(21,14(19)20)10-18-9-12-5-6-13(17)22-12/h5-6,18,21H,4,7-11H2,1-3H3
InChIKeyOUWOITNGIIJETO-UHFFFAOYSA-N
MW344.91 g/mol
LogP2.89
Rot. Bonds5

About 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one (PubChem CID 45230575) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
PubChem CID45230575
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
SMILESCC(C)(C)CN1CCCC(O)(CNCc2ccc(Cl)s2)C1=O
InChIInChI=1S/C16H25ClN2O2S/c1-15(2,3)11-19-8-4-7-16(21,14(19)20)10-18-9-12-5-6-13(17)22-12/h5-6,18,21H,4,7-11H2,1-3H3
InChIKeyOUWOITNGIIJETO-UHFFFAOYSA-N
XLogP2.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42463269
(3S)-3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42463273
3-({[(5-Chloro-2-thienyl)methyl]amino}methyl)-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone
CID 45244548
3-({[(5-Chloro-2-thienyl)methyl]amino}methyl)-1-(cyclobutylmethyl)-3-hydroxy-2-piperidinone
CID 45234416
3-Hydroxy-3-({[(5-methyl-2-thienyl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
CID 56704775
N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 37209915
(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one
CID 42190565
(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one
CID 42190567
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
CID 42195716
(3R)-N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
CID 42195717
(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one
CID 42355484
(3R)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one
CID 42355487

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one (CID 45230575) is 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one is CC(C)(C)CN1CCCC(O)(CNCc2ccc(Cl)s2)C1=O.
What is the InChIKey of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one?
The InChIKey is OUWOITNGIIJETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-15(2,3)11-19-8-4-7-16(21,14(19)20)10-18-9-12-5-6-13(17)22-12/h5-6,18,21H,4,7-11H2,1-3H3.
What are the key properties of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one?
3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one has a molecular weight of 344.91 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45230575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).