3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one

C23H25ClN4O2 — CID 42596903

IUPAC3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4Cl)no3)CC2)c1
InChIInChI=1S/C23H25ClN4O2/c1-16-7-8-17(2)20(15-16)27-11-13-28(14-12-27)22(29)10-9-21-25-23(26-30-21)18-5-3-4-6-19(18)24/h3-8,15H,9-14H2,1-2H3
InChIKeyXORWGWAXIGFRSA-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.29
Rot. Bonds5

About 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one

3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 42596903) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
PubChem CID42596903
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4Cl)no3)CC2)c1
InChIInChI=1S/C23H25ClN4O2/c1-16-7-8-17(2)20(15-16)27-11-13-28(14-12-27)22(29)10-9-21-25-23(26-30-21)18-5-3-4-6-19(18)24/h3-8,15H,9-14H2,1-2H3
InChIKeyXORWGWAXIGFRSA-UHFFFAOYSA-N
XLogP4.29
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-Dimethylphenyl)-4-({1-[3-(4-isopropylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl}carbonyl)piperazine
CID 16030655
N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinecarboxamide
CID 649642
1-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylpiperazine
CID 1256107
N-methyl-N-(2-methylphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3236292
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 3238119
1-{3-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3239449
N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3242385
1-{3-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1,2,3,4-tetrahydroquinoline
CID 3243627
N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 15989736
N-(3-chloro-2-methylphenyl)-4-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxamide
CID 16031510
1-(4-Chlorophenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955911
1-(3-Chloro-4-methylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955975

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one (CID 42596903) is 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one is Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4Cl)no3)CC2)c1.
What is the InChIKey of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is XORWGWAXIGFRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-16-7-8-17(2)20(15-16)27-11-13-28(14-12-27)22(29)10-9-21-25-23(26-30-21)18-5-3-4-6-19(18)24/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 424.93 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42596903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).