3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C35H43N5O4 — CID 142534039

IUPAC3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C(C)C)c(CC(=O)N2[C@H](C)CCC[C@@H]2C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C35H43N5O4/c1-6-7-15-30-36-32(22(2)3)29(20-31(41)40-23(4)11-10-12-24(40)5)34(42)39(30)21-25-16-18-26(19-17-25)27-13-8-9-14-28(27)33-37-35(43)44-38-33/h8-9,13-14,16-19,22-24H,6-7,10-12,15,20-21H2,1-5H3,(H,37,38,43)/t23-,24+
InChIKeyVVYZVXAQTOYBDY-PSWAGMNNSA-N
MW597.76 g/mol
LogP6.10
Rot. Bonds10

About 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 142534039) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID142534039
Molecular FormulaC35H43N5O4
Molecular Weight597.76 g/mol
Exact Mass597.33
IUPAC Name3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C(C)C)c(CC(=O)N2[C@H](C)CCC[C@@H]2C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C35H43N5O4/c1-6-7-15-30-36-32(22(2)3)29(20-31(41)40-23(4)11-10-12-24(40)5)34(42)39(30)21-25-16-18-26(19-17-25)27-13-8-9-14-28(27)33-37-35(43)44-38-33/h8-9,13-14,16-19,22-24H,6-7,10-12,15,20-21H2,1-5H3,(H,37,38,43)/t23-,24+
InChIKeyVVYZVXAQTOYBDY-PSWAGMNNSA-N
XLogP6.10
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534164
3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534076
2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 142534150
methyl 2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]acetate
CID 153392762
but-2-ynyl 2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]acetate
CID 155568743
cyclohexyl 2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 142534021
3-[2-[4-[[4-methyl-6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534060
3-[2-[4-[[2-butyl-5-[[5-(1-hydroxyethyl)-1,2-oxazol-3-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392634
3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-(piperidine-1-carbonyl)pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534171
3-[2-[4-[[2-butyl-5-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392688
3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide
CID 142534151
2-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 142534039) is 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(C(C)C)c(CC(=O)N2[C@H](C)CCC[C@@H]2C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is VVYZVXAQTOYBDY-PSWAGMNNSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-6-7-15-30-36-32(22(2)3)29(20-31(41)40-23(4)11-10-12-24(40)5)34(42)39(30)21-25-16-18-26(19-17-25)27-13-8-9-14-28(27)33-37-35(43)44-38-33/h8-9,13-14,16-19,22-24H,6-7,10-12,15,20-21H2,1-5H3,(H,37,38,43)/t23-,24+.
What are the key properties of 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 597.76 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 142534039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).