3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole

C24H31N5O2 — CID 95922855

IUPAC3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCc1nc(N2CCCCC2)nc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1C
InChIInChI=1S/C24H31N5O2/c1-16-17(2)25-23(29-13-7-6-8-14-29)27-22(16)30-15-20-26-21(28-31-20)18-9-11-19(12-10-18)24(3,4)5/h9-12H,6-8,13-15H2,1-5H3
InChIKeySNXDZQGCXDQIKR-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.01
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole (PubChem CID 95922855) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
PubChem CID95922855
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCc1nc(N2CCCCC2)nc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1C
InChIInChI=1S/C24H31N5O2/c1-16-17(2)25-23(29-13-7-6-8-14-29)27-22(16)30-15-20-26-21(28-31-20)18-9-11-19(12-10-18)24(3,4)5/h9-12H,6-8,13-15H2,1-5H3
InChIKeySNXDZQGCXDQIKR-UHFFFAOYSA-N
XLogP5.01
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole 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-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95919484
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
4-[(2,5-difluorophenyl)methoxy]-5,6-dimethyl-2-pyrrolidin-1-ylpyrimidine
CID 95922903
3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
CID 95923148
3-(3-fluorophenyl)-5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
CID 95922826
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 38143577
3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918161
3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
CID 95923485
5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 95922493
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
5-[(2,3-dimethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 750800
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 136529623

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole (CID 95922855) is 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole is Cc1nc(N2CCCCC2)nc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1C.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole?
The InChIKey is SNXDZQGCXDQIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-16-17(2)25-23(29-13-7-6-8-14-29)27-22(16)30-15-20-26-21(28-31-20)18-9-11-19(12-10-18)24(3,4)5/h9-12H,6-8,13-15H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole has a molecular weight of 421.55 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95922855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).