(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one

C20H32N2O2S — CID 95198454

IUPAC(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one
SMILESCc1ccsc1CCNC[C@@]1(O)CCCN(CC2CCCCC2)C1=O
InChIInChI=1S/C20H32N2O2S/c1-16-9-13-25-18(16)8-11-21-15-20(24)10-5-12-22(19(20)23)14-17-6-3-2-4-7-17/h9,13,17,21,24H,2-8,10-12,14-15H2,1H3/t20-/m0/s1
InChIKeyISLZRCRRYMAJRZ-FQEVSTJZSA-N
MW364.56 g/mol
LogP3.12
Rot. Bonds7

About (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one

(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one (PubChem CID 95198454) has the molecular formula C20H32N2O2S and a molecular weight of 364.56 g/mol. Its IUPAC name is (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one
PubChem CID95198454
Molecular FormulaC20H32N2O2S
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Name(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one
SMILESCc1ccsc1CCNC[C@@]1(O)CCCN(CC2CCCCC2)C1=O
InChIInChI=1S/C20H32N2O2S/c1-16-9-13-25-18(16)8-11-21-15-20(24)10-5-12-22(19(20)23)14-17-6-3-2-4-7-17/h9,13,17,21,24H,2-8,10-12,14-15H2,1H3/t20-/m0/s1
InChIKeyISLZRCRRYMAJRZ-FQEVSTJZSA-N
XLogP3.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one with MolForge

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Related Compounds

1-(cyclobutylmethyl)-3-[(cyclohexylmethylamino)methyl]-3-hydroxypiperidin-2-one
CID 45237725
(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one
CID 25305646
(3R)-1-(cyclohexylmethyl)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 26397324
1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 45181275
(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(pyridin-3-ylmethylamino)methyl]piperidin-2-one
CID 42516603
3-[(cyclobutylamino)methyl]-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one
CID 45201622
1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one
CID 45203879
(3R)-1-(cyclohexylmethyl)-3-(diethylaminomethyl)-3-hydroxypiperidin-2-one
CID 26327978
(3R)-1-(cyclobutylmethyl)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42460789
1-(2-cyclohexylethyl)-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one
CID 56741111
1-(cyclohexylmethyl)-3-hydroxy-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]piperidin-2-one
CID 45219362
(3R)-1-(cyclopropylmethyl)-3-hydroxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-2-one
CID 26392288

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one?
The IUPAC name of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one (CID 95198454) is (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one is Cc1ccsc1CCNC[C@@]1(O)CCCN(CC2CCCCC2)C1=O.
What is the InChIKey of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one?
The InChIKey is ISLZRCRRYMAJRZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N2O2S/c1-16-9-13-25-18(16)8-11-21-15-20(24)10-5-12-22(19(20)23)14-17-6-3-2-4-7-17/h9,13,17,21,24H,2-8,10-12,14-15H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one?
(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one has a molecular weight of 364.56 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]piperidin-2-one is sourced from PubChem (CID 95198454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).