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

C21H23ClN4O — CID 42101265

IUPAC3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)[C@H](C)C2)cc1
InChIInChI=1S/C21H23ClN4O/c1-15-3-9-19(10-4-15)26-12-11-25(16(2)13-26)14-20-23-21(24-27-20)17-5-7-18(22)8-6-17/h3-10,16H,11-14H2,1-2H3/t16-/m1/s1
InChIKeyYUMVMSBHJZQSSB-MRXNPFEDSA-N
MW382.90 g/mol
LogP4.41
Rot. Bonds4

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

3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 42101265) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID42101265
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)[C@H](C)C2)cc1
InChIInChI=1S/C21H23ClN4O/c1-15-3-9-19(10-4-15)26-12-11-25(16(2)13-26)14-20-23-21(24-27-20)17-5-7-18(22)8-6-17/h3-10,16H,11-14H2,1-2H3/t16-/m1/s1
InChIKeyYUMVMSBHJZQSSB-MRXNPFEDSA-N
XLogP4.41
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.41
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-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 45178559
3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8539727
(3S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-methylphenyl)piperidine-3-carboxamide
CID 30153604
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 17452098
2-(4-chlorophenyl)-5-methyl-4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-1,3-oxazole
CID 45191743
(3S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclopentyl-1-(4-methylphenyl)piperidine-3-carboxamide
CID 30153690
5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 98798837
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
(3R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 30153628
2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanol
CID 146139737
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119924881
1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 59643556

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 42101265) is 3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)[C@H](C)C2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is YUMVMSBHJZQSSB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-15-3-9-19(10-4-15)26-12-11-25(16(2)13-26)14-20-23-21(24-27-20)17-5-7-18(22)8-6-17/h3-10,16H,11-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 382.90 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42101265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).