[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C23H22N4O4 — CID 78846668

IUPAC[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCc1cccc(-c2nnc(COC(=O)C3CCN(c4nc5ccccc5o4)CC3)o2)c1
InChIInChI=1S/C23H22N4O4/c1-15-5-4-6-17(13-15)21-26-25-20(31-21)14-29-22(28)16-9-11-27(12-10-16)23-24-18-7-2-3-8-19(18)30-23/h2-8,13,16H,9-12,14H2,1H3
InChIKeyXHVSCXFNZGWPNY-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.15
Rot. Bonds5

About [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 78846668) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID78846668
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCc1cccc(-c2nnc(COC(=O)C3CCN(c4nc5ccccc5o4)CC3)o2)c1
InChIInChI=1S/C23H22N4O4/c1-15-5-4-6-17(13-15)21-26-25-20(31-21)14-29-22(28)16-9-11-27(12-10-16)23-24-18-7-2-3-8-19(18)30-23/h2-8,13,16H,9-12,14H2,1H3
InChIKeyXHVSCXFNZGWPNY-UHFFFAOYSA-N
XLogP4.15
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate with MolForge

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Related Compounds

(2-chlorophenyl)methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685004
2-methylprop-2-enyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 78846667
3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 60562732
1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16593464
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-(1,3-benzoxazol-2-yl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 17421563
1-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 41464719
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685006
[(2R)-3-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 35738120
(3-fluorophenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16590590
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methylindole-2-carboxylate
CID 166189516
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 78846668) is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is Cc1cccc(-c2nnc(COC(=O)C3CCN(c4nc5ccccc5o4)CC3)o2)c1.
What is the InChIKey of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is XHVSCXFNZGWPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-5-4-6-17(13-15)21-26-25-20(31-21)14-29-22(28)16-9-11-27(12-10-16)23-24-18-7-2-3-8-19(18)30-23/h2-8,13,16H,9-12,14H2,1H3.
What are the key properties of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 78846668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).