3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C28H30N4O — CID 45178559

IUPAC3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(N2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)C(C)C2)cc1
InChIInChI=1S/C28H30N4O/c1-21-13-15-25(16-14-21)32-18-17-31(22(2)19-32)20-26-29-28(30-33-26)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,22,27H,17-20H2,1-2H3
InChIKeyIDFNGHDVQTTWET-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.27
Rot. Bonds6

About 3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 45178559) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID45178559
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(N2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)C(C)C2)cc1
InChIInChI=1S/C28H30N4O/c1-21-13-15-25(16-14-21)32-18-17-31(22(2)19-32)20-26-29-28(30-33-26)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,22,27H,17-20H2,1-2H3
InChIKeyIDFNGHDVQTTWET-UHFFFAOYSA-N
XLogP5.27
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42101265
1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 30898469
2-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine
CID 131939868
methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate
CID 42120342
(3-benzhydryl-1,2,4-oxadiazol-5-yl)methanol
CID 63758125
2-(4-chlorophenyl)-5-methyl-4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-1,3-oxazole
CID 45191743
3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 45245257
2-(furan-3-yl)-5-methyl-4-[[(2R)-2-methyl-4-phenylpiperazin-1-yl]methyl]-1,3-oxazole
CID 26399402
(S)-[1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-thiophen-2-ylmethanol
CID 26407832
(S)-[1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-pyridin-3-ylmethanol
CID 30876748
1-(2-fluoroethyl)-2-methyl-4-phenylpiperazine
CID 150779486
5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 98798837

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 45178559) is 3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccc(N2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)C(C)C2)cc1.
What is the InChIKey of 3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is IDFNGHDVQTTWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-21-13-15-25(16-14-21)32-18-17-31(22(2)19-32)20-26-29-28(30-33-26)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,22,27H,17-20H2,1-2H3.
What are the key properties of 3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 438.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 45178559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).