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

C27H27ClN4O2 — CID 46923473

IUPAC5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1
InChIInChI=1S/C27H27ClN4O2/c1-20-7-10-23(28)17-25(20)32-15-13-31(14-16-32)18-26-29-27(30-34-26)22-8-11-24(12-9-22)33-19-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3
InChIKeyNSINVTMQTOVVKT-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.60
Rot. Bonds7

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

5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 46923473) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
PubChem CID46923473
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1
InChIInChI=1S/C27H27ClN4O2/c1-20-7-10-23(28)17-25(20)32-15-13-31(14-16-32)18-26-29-27(30-34-26)22-8-11-24(12-9-22)33-19-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3
InChIKeyNSINVTMQTOVVKT-UHFFFAOYSA-N
XLogP5.60
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
3-(4-phenylmethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 46923435
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929175
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone
CID 50848904
3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 42530638
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 43056964
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 20881463
1-(2-methylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 1376375
2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride
CID 141231595
4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile
CID 133310452
3-(4-methylphenyl)-5-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 47007090
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 55502619

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole (CID 46923473) is 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole is Cc1ccc(Cl)cc1N1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1.
What is the InChIKey of 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NSINVTMQTOVVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-20-7-10-23(28)17-25(20)32-15-13-31(14-16-32)18-26-29-27(30-34-26)22-8-11-24(12-9-22)33-19-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole?
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 474.99 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46923473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).