1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone

C27H27N7O3 — CID 59472771

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone
SMILESCOc1cc(-c2cn(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H27N7O3/c1-18-14-33(17-28-18)23-8-7-20(13-25(23)36-2)22-15-34(31-30-22)16-26(35)32-11-9-19(10-12-32)27-29-21-5-3-4-6-24(21)37-27/h3-8,13-15,17,19H,9-12,16H2,1-2H3
InChIKeyKFHOVJHOASCGRM-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.00
Rot. Bonds6

About 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone (PubChem CID 59472771) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone
PubChem CID59472771
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone
SMILESCOc1cc(-c2cn(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H27N7O3/c1-18-14-33(17-28-18)23-8-7-20(13-25(23)36-2)22-15-34(31-30-22)16-26(35)32-11-9-19(10-12-32)27-29-21-5-3-4-6-24(21)37-27/h3-8,13-15,17,19H,9-12,16H2,1-2H3
InChIKeyKFHOVJHOASCGRM-UHFFFAOYSA-N
XLogP4.00
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2-Cyclohexyl-1,3-Benzoxazol-6-Yl){3-[4-(Pyrimidin-2-Yl)piperazin-1-Yl]azetidin-1-Yl}methanone
CID 45279979
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482405
3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 60166171
2-[4-[[4-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole
CID 53307788
3-[4-[[4-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole
CID 56666759
N-cyclohexyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-N-phenylacetamide
CID 59472507
1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472698
N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide
CID 59472699
2-(Benzimidazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone
CID 70802798
Benzooxazol-2-yl-{4-[(5H-imidazol-1-yl)-phenyl-methyl]-phenyl}-amine
CID 16039690
2-(1-{[2-(Pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
CID 16187543
2-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24790720

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone (CID 59472771) is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone is COc1cc(-c2cn(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone?
The InChIKey is KFHOVJHOASCGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-18-14-33(17-28-18)23-8-7-20(13-25(23)36-2)22-15-34(31-30-22)16-26(35)32-11-9-19(10-12-32)27-29-21-5-3-4-6-24(21)37-27/h3-8,13-15,17,19H,9-12,16H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone?
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone has a molecular weight of 497.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone is sourced from PubChem (CID 59472771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).