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

C22H30ClN5O2 — CID 86958217

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
SMILESCN1CCCC(N2CCN(C(=O)CCCc3nc(-c4ccc(Cl)cc4)no3)CC2)C1
InChIInChI=1S/C22H30ClN5O2/c1-26-11-3-4-19(16-26)27-12-14-28(15-13-27)21(29)6-2-5-20-24-22(25-30-20)17-7-9-18(23)10-8-17/h7-10,19H,2-6,11-16H2,1H3
InChIKeyYVARBPQRZDVQKE-UHFFFAOYSA-N
MW431.97 g/mol
LogP2.95
Rot. Bonds6

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

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one (PubChem CID 86958217) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
PubChem CID86958217
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
SMILESCN1CCCC(N2CCN(C(=O)CCCc3nc(-c4ccc(Cl)cc4)no3)CC2)C1
InChIInChI=1S/C22H30ClN5O2/c1-26-11-3-4-19(16-26)27-12-14-28(15-13-27)21(29)6-2-5-20-24-22(25-30-20)17-7-9-18(23)10-8-17/h7-10,19H,2-6,11-16H2,1H3
InChIKeyYVARBPQRZDVQKE-UHFFFAOYSA-N
XLogP2.95
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperidine-4-carboxamide
CID 46429860
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 51942486
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
1-(3-aminopiperidin-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119377763
(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952427
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649279
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 47048599
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one (CID 86958217) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one is CN1CCCC(N2CCN(C(=O)CCCc3nc(-c4ccc(Cl)cc4)no3)CC2)C1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one?
The InChIKey is YVARBPQRZDVQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-26-11-3-4-19(16-26)27-12-14-28(15-13-27)21(29)6-2-5-20-24-22(25-30-20)17-7-9-18(23)10-8-17/h7-10,19H,2-6,11-16H2,1H3.
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one has a molecular weight of 431.97 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 86958217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).