[(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone

C23H25ClN2O3 — CID 26357161

IUPAC[(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1CC(Cc2cccc(Cl)c2)=NO1)N1CCC([C@H](O)c2ccccc2)CC1
InChIInChI=1S/C23H25ClN2O3/c24-19-8-4-5-16(13-19)14-20-15-21(29-25-20)23(28)26-11-9-18(10-12-26)22(27)17-6-2-1-3-7-17/h1-8,13,18,21-22,27H,9-12,14-15H2/t21-,22+/m0/s1
InChIKeyWMXYRKTXRKRZNF-FCHUYYIVSA-N
MW412.92 g/mol
LogP4.00
Rot. Bonds5

About [(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone

[(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone (PubChem CID 26357161) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is [(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
PubChem CID26357161
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name[(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1CC(Cc2cccc(Cl)c2)=NO1)N1CCC([C@H](O)c2ccccc2)CC1
InChIInChI=1S/C23H25ClN2O3/c24-19-8-4-5-16(13-19)14-20-15-21(29-25-20)23(28)26-11-9-18(10-12-26)22(27)17-6-2-1-3-7-17/h1-8,13,18,21-22,27H,9-12,14-15H2/t21-,22+/m0/s1
InChIKeyWMXYRKTXRKRZNF-FCHUYYIVSA-N
XLogP4.00
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone
CID 42461995
[(5R)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(3S)-3-methoxypiperidin-1-yl]methanone
CID 26356640
(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 45222468
[(5R)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 26325624
(5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 25294325
3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45235678
2-(2,6-dichlorophenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 55589570
3-chloro-N-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 55517345
(5R)-3-[(3-chlorophenyl)methyl]-N-[(2-methylphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42366800
[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 45179390
3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45191142
[1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42467929

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone (CID 26357161) is [(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone is O=C([C@@H]1CC(Cc2cccc(Cl)c2)=NO1)N1CCC([C@H](O)c2ccccc2)CC1.
What is the InChIKey of [(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is WMXYRKTXRKRZNF-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c24-19-8-4-5-16(13-19)14-20-15-21(29-25-20)23(28)26-11-9-18(10-12-26)22(27)17-6-2-1-3-7-17/h1-8,13,18,21-22,27H,9-12,14-15H2/t21-,22+/m0/s1.
What are the key properties of [(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
[(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 412.92 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 26357161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).