1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one

C25H26N6O2 — CID 59472614

IUPAC1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one
SMILESCOc1cc(-c2cn(C3CCCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26N6O2/c1-18-14-30(17-26-18)22-11-10-20(13-24(22)33-2)21-16-31(28-27-21)23-9-6-12-29(25(23)32)15-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,16-17,23H,6,9,12,15H2,1-2H3
InChIKeyRNXRMKNNMWKZIX-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.81
Rot. Bonds6

About 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one

1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one (PubChem CID 59472614) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one
PubChem CID59472614
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one
SMILESCOc1cc(-c2cn(C3CCCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26N6O2/c1-18-14-30(17-26-18)22-11-10-20(13-24(22)33-2)21-16-31(28-27-21)23-9-6-12-29(25(23)32)15-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,16-17,23H,6,9,12,15H2,1-2H3
InChIKeyRNXRMKNNMWKZIX-UHFFFAOYSA-N
XLogP3.81
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one
CID 70687533
(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 59472872
(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)azepan-2-one
CID 70695912
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 59472585
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2-methylprop-2-enyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472613
(5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one
CID 70275556
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-phenylethyl)triazole
CID 59472498
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one
CID 59472579
(3S)-6,8-difluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472480
1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one
CID 59472687
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane
CID 59472541
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole
CID 25124453

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one?
The IUPAC name of 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one (CID 59472614) is 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one?
The canonical SMILES for 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one is COc1cc(-c2cn(C3CCCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one?
The InChIKey is RNXRMKNNMWKZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-18-14-30(17-26-18)22-11-10-20(13-24(22)33-2)21-16-31(28-27-21)23-9-6-12-29(25(23)32)15-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,16-17,23H,6,9,12,15H2,1-2H3.
What are the key properties of 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one?
1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one has a molecular weight of 442.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one is sourced from PubChem (CID 59472614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).