(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one

C18H25N5O2 — CID 95196906

IUPAC(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
SMILESO=C1N(CCc2ccccc2)CCC[C@]1(O)CNCCn1ccnn1
InChIInChI=1S/C18H25N5O2/c24-17-18(25,15-19-9-13-23-14-10-20-21-23)8-4-11-22(17)12-7-16-5-2-1-3-6-16/h1-3,5-6,10,14,19,25H,4,7-9,11-13,15H2/t18-/m0/s1
InChIKeyBUSNVUFVFQAWSN-SFHVURJKSA-N
MW343.43 g/mol
LogP0.46
Rot. Bonds8

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

(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one (PubChem CID 95196906) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
PubChem CID95196906
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
SMILESO=C1N(CCc2ccccc2)CCC[C@]1(O)CNCCn1ccnn1
InChIInChI=1S/C18H25N5O2/c24-17-18(25,15-19-9-13-23-14-10-20-21-23)8-4-11-22(17)12-7-16-5-2-1-3-6-16/h1-3,5-6,10,14,19,25H,4,7-9,11-13,15H2/t18-/m0/s1
InChIKeyBUSNVUFVFQAWSN-SFHVURJKSA-N
XLogP0.46
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 56701415
3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 56719287
3-hydroxy-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylethylamino)methyl]piperidin-2-one
CID 56711538
3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 56758183
(3S)-3-[[2-(furan-2-yl)ethylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 95206186
(3R)-3-hydroxy-1-(2-phenylethyl)-3-[(thiophen-3-ylmethylamino)methyl]piperidin-2-one
CID 95211538
(3S)-3-hydroxy-1-(2-phenylethyl)-3-[(thiophen-3-ylmethylamino)methyl]piperidin-2-one
CID 95211537
(3S)-3-hydroxy-3-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95200644
3-[(cyclopentylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 45220478
(3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 95200198
(3S)-3-hydroxy-3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95221812
3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 56710980

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one (CID 95196906) is (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one is O=C1N(CCc2ccccc2)CCC[C@]1(O)CNCCn1ccnn1.
What is the InChIKey of (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one?
The InChIKey is BUSNVUFVFQAWSN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N5O2/c24-17-18(25,15-19-9-13-23-14-10-20-21-23)8-4-11-22(17)12-7-16-5-2-1-3-6-16/h1-3,5-6,10,14,19,25H,4,7-9,11-13,15H2/t18-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one?
(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one has a molecular weight of 343.43 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one is sourced from PubChem (CID 95196906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).