[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C19H19ClN2O3 — CID 69317116

IUPAC[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC(O)(C#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H19ClN2O3/c1-13-17(14(2)25-21-13)18(23)22-10-8-19(24,9-11-22)7-6-15-4-3-5-16(20)12-15/h3-5,12,24H,8-11H2,1-2H3
InChIKeyRBAHNVMMHOAZNC-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.96
Rot. Bonds1

About [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 69317116) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID69317116
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC(O)(C#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H19ClN2O3/c1-13-17(14(2)25-21-13)18(23)22-10-8-19(24,9-11-22)7-6-15-4-3-5-16(20)12-15/h3-5,12,24H,8-11H2,1-2H3
InChIKeyRBAHNVMMHOAZNC-UHFFFAOYSA-N
XLogP2.96
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3759803
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 71706126
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 69320476
(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone
CID 69320642
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 69318133
methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate
CID 69323149
4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol
CID 69322850
(3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234281
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide
CID 110078802
4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol
CID 87781928
(3-bromophenyl)-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646688
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 69322193

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 69317116) is [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCC(O)(C#Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is RBAHNVMMHOAZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-13-17(14(2)25-21-13)18(23)22-10-8-19(24,9-11-22)7-6-15-4-3-5-16(20)12-15/h3-5,12,24H,8-11H2,1-2H3.
What are the key properties of [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 358.83 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 69317116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).