3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole

C16H19Cl2N3O — CID 154631731

IUPAC3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CCCCN3CCCC3)n2)cc1Cl
InChIInChI=1S/C16H19Cl2N3O/c17-13-7-6-12(11-14(13)18)16-19-15(22-20-16)5-1-2-8-21-9-3-4-10-21/h6-7,11H,1-5,8-10H2
InChIKeyPWNOPAILFNTKBR-UHFFFAOYSA-N
MW340.25 g/mol
LogP4.46
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole

3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole (PubChem CID 154631731) has the molecular formula C16H19Cl2N3O and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole
PubChem CID154631731
Molecular FormulaC16H19Cl2N3O
Molecular Weight340.25 g/mol
Exact Mass339.09
IUPAC Name3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CCCCN3CCCC3)n2)cc1Cl
InChIInChI=1S/C16H19Cl2N3O/c17-13-7-6-12(11-14(13)18)16-19-15(22-20-16)5-1-2-8-21-9-3-4-10-21/h6-7,11H,1-5,8-10H2
InChIKeyPWNOPAILFNTKBR-UHFFFAOYSA-N
XLogP4.46
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-5-(4-piperidin-1-ylbutyl)-1,2,4-oxadiazole
CID 154631709
4-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]morpholine
CID 154631723
4-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butyl]morpholine
CID 154631714
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propyl]morpholine
CID 154393200
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
N-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 90330482
6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 63093946
1-(4-chlorophenyl)-3-[4-[5-(2-piperidin-1-ylethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 25222228
3-(3-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 63092416
5-[3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 55663484
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid
CID 119907371
5-[3-(4,7-diethyl-1,4,7-triazonan-1-yl)propyl]-3-phenyl-1,2,4-oxadiazole
CID 166258341

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole (CID 154631731) is 3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole is Clc1ccc(-c2noc(CCCCN3CCCC3)n2)cc1Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole?
The InChIKey is PWNOPAILFNTKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O/c17-13-7-6-12(11-14(13)18)16-19-15(22-20-16)5-1-2-8-21-9-3-4-10-21/h6-7,11H,1-5,8-10H2.
What are the key properties of 3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole?
3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole has a molecular weight of 340.25 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 154631731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).