[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

C24H27N3O4 — CID 25288777

IUPAC[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)c3c(-c4ccccc4)noc3C)C2)cc1OC
InChIInChI=1S/C24H27N3O4/c1-16-22(23(26-31-16)17-8-5-4-6-9-17)24(28)27-13-7-10-19(15-27)25-18-11-12-20(29-2)21(14-18)30-3/h4-6,8-9,11-12,14,19,25H,7,10,13,15H2,1-3H3/t19-/m1/s1
InChIKeyBPEXXWSLDCKWIC-LJQANCHMSA-N
MW421.50 g/mol
LogP4.38
Rot. Bonds6

About [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 25288777) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID25288777
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)c3c(-c4ccccc4)noc3C)C2)cc1OC
InChIInChI=1S/C24H27N3O4/c1-16-22(23(26-31-16)17-8-5-4-6-9-17)24(28)27-13-7-10-19(15-27)25-18-11-12-20(29-2)21(14-18)30-3/h4-6,8-9,11-12,14,19,25H,7,10,13,15H2,1-3H3/t19-/m1/s1
InChIKeyBPEXXWSLDCKWIC-LJQANCHMSA-N
XLogP4.38
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxypiperidin-1-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 110878380
[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 42199059
(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 42461601
N-(3,4-dimethoxyphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2366225
[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 30852240
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 59170027
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 126768949
[(3S,4R)-4-hydroxy-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 169410585
2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 42293253
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9467999
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119490813

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 25288777) is [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is COc1ccc(N[C@@H]2CCCN(C(=O)c3c(-c4ccccc4)noc3C)C2)cc1OC.
What is the InChIKey of [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is BPEXXWSLDCKWIC-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16-22(23(26-31-16)17-8-5-4-6-9-17)24(28)27-13-7-10-19(15-27)25-18-11-12-20(29-2)21(14-18)30-3/h4-6,8-9,11-12,14,19,25H,7,10,13,15H2,1-3H3/t19-/m1/s1.
What are the key properties of [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 421.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 25288777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).