1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C24H31N5O3 — CID 97085670

IUPAC1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCC(C)c1ccc(-c2noc(CCC(=O)N3CCC[C@@H]([C@@H](O)c4nccn4C)C3)n2)cc1
InChIInChI=1S/C24H31N5O3/c1-16(2)17-6-8-18(9-7-17)23-26-20(32-27-23)10-11-21(30)29-13-4-5-19(15-29)22(31)24-25-12-14-28(24)3/h6-9,12,14,16,19,22,31H,4-5,10-11,13,15H2,1-3H3/t19-,22-/m1/s1
InChIKeyXQZMSEAATFIRIA-DENIHFKCSA-N
MW437.54 g/mol
LogP3.50
Rot. Bonds7

About 1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 97085670) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID97085670
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCC(C)c1ccc(-c2noc(CCC(=O)N3CCC[C@@H]([C@@H](O)c4nccn4C)C3)n2)cc1
InChIInChI=1S/C24H31N5O3/c1-16(2)17-6-8-18(9-7-17)23-26-20(32-27-23)10-11-21(30)29-13-4-5-19(15-29)22(31)24-25-12-14-28(24)3/h6-9,12,14,16,19,22,31H,4-5,10-11,13,15H2,1-3H3/t19-,22-/m1/s1
InChIKeyXQZMSEAATFIRIA-DENIHFKCSA-N
XLogP3.50
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71845968
1-[3-(methylamino)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119489292
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410427
1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119517934
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 56511752
1-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 35616188
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 55705568
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100763513
1-(3-aminopiperidin-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119377763
N-piperidin-3-yl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119425634

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 97085670) is 1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is CC(C)c1ccc(-c2noc(CCC(=O)N3CCC[C@@H]([C@@H](O)c4nccn4C)C3)n2)cc1.
What is the InChIKey of 1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is XQZMSEAATFIRIA-DENIHFKCSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16(2)17-6-8-18(9-7-17)23-26-20(32-27-23)10-11-21(30)29-13-4-5-19(15-29)22(31)24-25-12-14-28(24)3/h6-9,12,14,16,19,22,31H,4-5,10-11,13,15H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of 1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 437.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 97085670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).