(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one

C23H25ClN4O2 — CID 92903005

IUPAC(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1)c1ccccc1
InChIInChI=1S/C23H25ClN4O2/c1-2-20(17-7-4-3-5-8-17)23(29)28-13-11-27(12-14-28)16-21-25-22(30-26-21)18-9-6-10-19(24)15-18/h3-10,15,20H,2,11-14,16H2,1H3/t20-/m0/s1
InChIKeyWXNOUPLUYKVWPT-FQEVSTJZSA-N
MW424.93 g/mol
LogP4.23
Rot. Bonds6

About (2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 92903005) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is (2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID92903005
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1)c1ccccc1
InChIInChI=1S/C23H25ClN4O2/c1-2-20(17-7-4-3-5-8-17)23(29)28-13-11-27(12-14-28)16-21-25-22(30-26-21)18-9-6-10-19(24)15-18/h3-10,15,20H,2,11-14,16H2,1H3/t20-/m0/s1
InChIKeyWXNOUPLUYKVWPT-FQEVSTJZSA-N
XLogP4.23
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
CID 91120942
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 50755658
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42692102
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 50755604
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 42760477
ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 159893934
(2S)-N-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylpropanamide
CID 95062335
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10087118
5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237
5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692236
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one (CID 92903005) is (2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is WXNOUPLUYKVWPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-2-20(17-7-4-3-5-8-17)23(29)28-13-11-27(12-14-28)16-21-25-22(30-26-21)18-9-6-10-19(24)15-18/h3-10,15,20H,2,11-14,16H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 424.93 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 92903005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).