1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C29H38N4O3 — CID 55512703

IUPAC1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCC(C)c1ccc(-c2noc(CCC(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)n2)cc1
InChIInChI=1S/C29H38N4O3/c1-19(2)23-3-5-24(6-4-23)27-30-25(36-31-27)7-8-26(34)32-9-11-33(12-10-32)28(35)29-16-20-13-21(17-29)15-22(14-20)18-29/h3-6,19-22H,7-18H2,1-2H3
InChIKeyGAEJZLFCWLIAOZ-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.68
Rot. Bonds6

About 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 55512703) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID55512703
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCC(C)c1ccc(-c2noc(CCC(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)n2)cc1
InChIInChI=1S/C29H38N4O3/c1-19(2)23-3-5-24(6-4-23)27-30-25(36-31-27)7-8-26(34)32-9-11-33(12-10-32)28(35)29-16-20-13-21(17-29)15-22(14-20)18-29/h3-6,19-22H,7-18H2,1-2H3
InChIKeyGAEJZLFCWLIAOZ-UHFFFAOYSA-N
XLogP4.68
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 56511752
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
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100763513
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-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410427
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-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
N-(2,6-dimethylphenyl)-2-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]acetamide
CID 31113786
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile
CID 47089438
N-[(1-hydroxycyclobutyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 111444896

Frequently Asked Questions

What is the IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 55512703) is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is CC(C)c1ccc(-c2noc(CCC(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)n2)cc1.
What is the InChIKey of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is GAEJZLFCWLIAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-19(2)23-3-5-24(6-4-23)27-30-25(36-31-27)7-8-26(34)32-9-11-33(12-10-32)28(35)29-16-20-13-21(17-29)15-22(14-20)18-29/h3-6,19-22H,7-18H2,1-2H3.
What are the key properties of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 490.65 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 55512703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).