[5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone

C20H25IN2O3 — CID 68735465

IUPAC[5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone
SMILESCc1ccc(-c2oncc2C(=O)N2CCC[C@H](C(C)(C)O)C2I)cc1C
InChIInChI=1S/C20H25IN2O3/c1-12-7-8-14(10-13(12)2)17-15(11-22-26-17)19(24)23-9-5-6-16(18(23)21)20(3,4)25/h7-8,10-11,16,18,25H,5-6,9H2,1-4H3/t16-,18?/m0/s1
InChIKeyRQJZSUZGNRUTQL-ATNAJCNCSA-N
MW468.34 g/mol
LogP4.34
Rot. Bonds3

About [5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone

[5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone (PubChem CID 68735465) has the molecular formula C20H25IN2O3 and a molecular weight of 468.34 g/mol. Its IUPAC name is [5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone
PubChem CID68735465
Molecular FormulaC20H25IN2O3
Molecular Weight468.34 g/mol
Exact Mass468.09
IUPAC Name[5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone
SMILESCc1ccc(-c2oncc2C(=O)N2CCC[C@H](C(C)(C)O)C2I)cc1C
InChIInChI=1S/C20H25IN2O3/c1-12-7-8-14(10-13(12)2)17-15(11-22-26-17)19(24)23-9-5-6-16(18(23)21)20(3,4)25/h7-8,10-11,16,18,25H,5-6,9H2,1-4H3/t16-,18?/m0/s1
InChIKeyRQJZSUZGNRUTQL-ATNAJCNCSA-N
XLogP4.34
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[2-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-4-yl]methanone
CID 59170240
[(2R)-2-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-4-yl]methanone
CID 59170199
[5-(4-methylphenyl)-1,2-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 110647508
[5-(3-chlorophenyl)-1,2-oxazol-4-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 59170111
[5-(3-chlorophenyl)-1,2-oxazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 24809760
[5-(3,4-difluorophenyl)-1,2-oxazol-4-yl]-piperidin-1-ylmethanone
CID 110647460
[5-(4-methylphenyl)-1,2-oxazol-4-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24809686
5-(3,4-dimethylphenyl)-2-methyl-1,3-oxazole-4-carboxylic acid
CID 67232459
2-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]acetic acid
CID 54899806
N-(cyclohexylmethyl)-5-(4-methylphenyl)-1,2-oxazole-4-carboxamide
CID 59170050
(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125127342
5-(5-tert-butyl-2-methylphenyl)-1,2-oxazole-4-carboxylic acid
CID 82301029

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone?
The IUPAC name of [5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone (CID 68735465) is [5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone.
What is the SMILES notation for [5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone?
The canonical SMILES for [5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone is Cc1ccc(-c2oncc2C(=O)N2CCC[C@H](C(C)(C)O)C2I)cc1C.
What is the InChIKey of [5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone?
The InChIKey is RQJZSUZGNRUTQL-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H25IN2O3/c1-12-7-8-14(10-13(12)2)17-15(11-22-26-17)19(24)23-9-5-6-16(18(23)21)20(3,4)25/h7-8,10-11,16,18,25H,5-6,9H2,1-4H3/t16-,18?/m0/s1.
What are the key properties of [5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone?
[5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone has a molecular weight of 468.34 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylphenyl)-1,2-oxazol-4-yl]-[(3R)-3-(2-hydroxypropan-2-yl)-2-iodopiperidin-1-yl]methanone is sourced from PubChem (CID 68735465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).