N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

C24H27ClFN5O2 — CID 667124

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1
InChIInChI=1S/C24H27ClFN5O2/c25-20-8-4-9-21(26)19(20)16-22-28-29-24(33-22)23(32)27-10-5-11-30-12-14-31(15-13-30)17-18-6-2-1-3-7-18/h1-4,6-9H,5,10-17H2,(H,27,32)
InChIKeyNWDJQSVYLFYKEY-UHFFFAOYSA-N
MW471.96 g/mol
LogP3.39
Rot. Bonds9

About N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 667124) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID667124
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1
InChIInChI=1S/C24H27ClFN5O2/c25-20-8-4-9-21(26)19(20)16-22-28-29-24(33-22)23(32)27-10-5-11-30-12-14-31(15-13-30)17-18-6-2-1-3-7-18/h1-4,6-9H,5,10-17H2,(H,27,32)
InChIKeyNWDJQSVYLFYKEY-UHFFFAOYSA-N
XLogP3.39
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluorobenzyl)-N-phenethyl-1,3,4-oxadiazole-2-carboxamide
CID 16017897
[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5309782
5-(4-chlorobenzyl)-N-(4-methylbenzyl)-1,3,4-oxadiazole-2-carboxamide
CID 15989829
5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
CID 666851
5-(2-chloro-6-fluorobenzyl)-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide
CID 2036928
5-[(4-chlorophenyl)methyl]-N-cycloheptyl-1,3,4-oxadiazole-2-carboxamide
CID 5308953
5-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide
CID 6621783
5-[(2-Chloro-4-fluorophenyl)methyl]-N-{3-[4-(3-chlorophenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989865
5-[(2-Chloro-4-fluorophenyl)methyl]-N-{3-[4-(2,5-dimethylphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989867
5-[(4-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
CID 16017911
5-[(4-chlorophenyl)methyl]-N-(2-methylcyclohexyl)-1,3,4-oxadiazole-2-carboxamide
CID 5309586
N-[(2-chlorophenyl)methyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 15989831

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 667124) is N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is NWDJQSVYLFYKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c25-20-8-4-9-21(26)19(20)16-22-28-29-24(33-22)23(32)27-10-5-11-30-12-14-31(15-13-30)17-18-6-2-1-3-7-18/h1-4,6-9H,5,10-17H2,(H,27,32).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 471.96 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 667124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).