3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C33H37N7O4 — CID 153392638

IUPAC3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C)c(Cc2nc(CN3CCCCC3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C33H37N7O4/c1-3-4-12-29-34-22(2)27(19-30-35-28(37-43-30)21-39-17-8-5-9-18-39)32(41)40(29)20-23-13-15-24(16-14-23)25-10-6-7-11-26(25)31-36-33(42)44-38-31/h6-7,10-11,13-16H,3-5,8-9,12,17-21H2,1-2H3,(H,36,38,42)
InChIKeyJSBGPAYAQHSQGI-UHFFFAOYSA-N
MW595.70 g/mol
LogP4.91
Rot. Bonds11

About 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 153392638) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID153392638
Molecular FormulaC33H37N7O4
Molecular Weight595.70 g/mol
Exact Mass595.29
IUPAC Name3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C)c(Cc2nc(CN3CCCCC3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C33H37N7O4/c1-3-4-12-29-34-22(2)27(19-30-35-28(37-43-30)21-39-17-8-5-9-18-39)32(41)40(29)20-23-13-15-24(16-14-23)25-10-6-7-11-26(25)31-36-33(42)44-38-31/h6-7,10-11,13-16H,3-5,8-9,12,17-21H2,1-2H3,(H,36,38,42)
InChIKeyJSBGPAYAQHSQGI-UHFFFAOYSA-N
XLogP4.91
TPSA135.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-[[2-butyl-5-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392663
3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392698
3-[2-[4-[[2-butyl-5-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392721
3-[2-[4-[[2-butyl-5-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392711
3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392786
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-[[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-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392657
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-[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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 153392638) is 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(C)c(Cc2nc(CN3CCCCC3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is JSBGPAYAQHSQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-3-4-12-29-34-22(2)27(19-30-35-28(37-43-30)21-39-17-8-5-9-18-39)32(41)40(29)20-23-13-15-24(16-14-23)25-10-6-7-11-26(25)31-36-33(42)44-38-31/h6-7,10-11,13-16H,3-5,8-9,12,17-21H2,1-2H3,(H,36,38,42).
What are the key properties of 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 595.70 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 153392638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).