[1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C25H31N7O2 — CID 53008817

IUPAC[1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)c1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)n2)cc1
InChIInChI=1S/C25H31N7O2/c1-18(2)19-4-6-20(7-5-19)22-28-25(34-29-22)32-12-8-21(9-13-32)23(33)30-14-16-31(17-15-30)24-26-10-3-11-27-24/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3
InChIKeyVWMVQZSZINQASV-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.22
Rot. Bonds5

About [1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 53008817) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID53008817
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name[1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)c1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)n2)cc1
InChIInChI=1S/C25H31N7O2/c1-18(2)19-4-6-20(7-5-19)22-28-25(34-29-22)32-12-8-21(9-13-32)23(33)30-14-16-31(17-15-30)24-26-10-3-11-27-24/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3
InChIKeyVWMVQZSZINQASV-UHFFFAOYSA-N
XLogP3.22
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 22519570
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 55705568
[1-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541317
[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 22519568
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 55931412
[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53030318
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 56511752
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]methanone
CID 53030303
[1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 53365332
cyclopentyl-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methanone
CID 133350736
cyclopropyl-[4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methanone
CID 154763907
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 93077111

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 53008817) is [1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC(C)c1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)n2)cc1.
What is the InChIKey of [1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is VWMVQZSZINQASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-18(2)19-4-6-20(7-5-19)22-28-25(34-29-22)32-12-8-21(9-13-32)23(33)30-14-16-31(17-15-30)24-26-10-3-11-27-24/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3.
What are the key properties of [1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 461.57 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53008817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).