4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one

C17H23N3O3 — CID 95149826

IUPAC4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESC[C@@H]1CCCN(C[C@H](O)Cn2c(-c3ccccc3)noc2=O)C1
InChIInChI=1S/C17H23N3O3/c1-13-6-5-9-19(10-13)11-15(21)12-20-16(18-23-17(20)22)14-7-3-2-4-8-14/h2-4,7-8,13,15,21H,5-6,9-12H2,1H3/t13-,15+/m1/s1
InChIKeyQOHUFLOPFABEAE-HIFRSBDPSA-N
MW317.39 g/mol
LogP1.60
Rot. Bonds5

About 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 95149826) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID95149826
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESC[C@@H]1CCCN(C[C@H](O)Cn2c(-c3ccccc3)noc2=O)C1
InChIInChI=1S/C17H23N3O3/c1-13-6-5-9-19(10-13)11-15(21)12-20-16(18-23-17(20)22)14-7-3-2-4-8-14/h2-4,7-8,13,15,21H,5-6,9-12H2,1H3/t13-,15+/m1/s1
InChIKeyQOHUFLOPFABEAE-HIFRSBDPSA-N
XLogP1.60
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

4-[2-hydroxy-3-(2-methylmorpholin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111104453
4-[3-[2-(4-fluorophenyl)morpholin-4-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 71878861
4-[3-(2,2-dimethylthiomorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111930101
4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903781
N-butyl-1-[2-hydroxy-3-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)propyl]-N-methylpiperidine-4-carboxamide
CID 86903873
4-[3-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903950
4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903923
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 51422999
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 7447463
4-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 49152872
1-carbazol-9-yl-3-(3-methylpyrrolidin-1-yl)propan-2-ol
CID 86879291
1-(3-methylpiperidin-1-yl)-3-morpholin-4-ylpropan-2-ol
CID 110879064

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 95149826) is 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one is C[C@@H]1CCCN(C[C@H](O)Cn2c(-c3ccccc3)noc2=O)C1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is QOHUFLOPFABEAE-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-13-6-5-9-19(10-13)11-15(21)12-20-16(18-23-17(20)22)14-7-3-2-4-8-14/h2-4,7-8,13,15,21H,5-6,9-12H2,1H3/t13-,15+/m1/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 317.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 95149826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).