[4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone

C23H22N6O2 — CID 53321982

IUPAC[4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1cccc(-c2nnc(-c3cn(C4CCN(C(=O)c5ccccc5)CC4)nn3)o2)c1
InChIInChI=1S/C23H22N6O2/c1-16-6-5-9-18(14-16)21-25-26-22(31-21)20-15-29(27-24-20)19-10-12-28(13-11-19)23(30)17-7-3-2-4-8-17/h2-9,14-15,19H,10-13H2,1H3
InChIKeyIXNSEBVZQPCNIK-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.78
Rot. Bonds4

About [4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone

[4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 53321982) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is [4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone
PubChem CID53321982
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name[4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1cccc(-c2nnc(-c3cn(C4CCN(C(=O)c5ccccc5)CC4)nn3)o2)c1
InChIInChI=1S/C23H22N6O2/c1-16-6-5-9-18(14-16)21-25-26-22(31-21)20-15-29(27-24-20)19-10-12-28(13-11-19)23(30)17-7-3-2-4-8-17/h2-9,14-15,19H,10-13H2,1H3
InChIKeyIXNSEBVZQPCNIK-UHFFFAOYSA-N
XLogP3.78
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone (CID 53321982) is [4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone is Cc1cccc(-c2nnc(-c3cn(C4CCN(C(=O)c5ccccc5)CC4)nn3)o2)c1.
What is the InChIKey of [4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is IXNSEBVZQPCNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-16-6-5-9-18(14-16)21-25-26-22(31-21)20-15-29(27-24-20)19-10-12-28(13-11-19)23(30)17-7-3-2-4-8-17/h2-9,14-15,19H,10-13H2,1H3.
What are the key properties of [4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone?
[4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 414.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 53321982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).