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

C23H25ClFN5O2 — CID 15989886

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1
InChIInChI=1S/C23H25ClFN5O2/c24-19-8-4-9-20(25)18(19)16-21-27-28-23(32-21)22(31)26-10-5-11-29-12-14-30(15-13-29)17-6-2-1-3-7-17/h1-4,6-9H,5,10-16H2,(H,26,31)
InChIKeyMXCGCSDRDGNMHX-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.39
Rot. Bonds8

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

5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 15989886) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID15989886
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1
InChIInChI=1S/C23H25ClFN5O2/c24-19-8-4-9-20(25)18(19)16-21-27-28-23(32-21)22(31)26-10-5-11-29-12-14-30(15-13-29)17-6-2-1-3-7-17/h1-4,6-9H,5,10-16H2,(H,26,31)
InChIKeyMXCGCSDRDGNMHX-UHFFFAOYSA-N
XLogP3.39
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
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-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 667202
2-ethyl-N-[3-fluoro-4-[4-[phenyl-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]phenyl]butanamide
CID 68872605
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
N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 667124
N-[(2-chlorophenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 16017903
5-(2-chloro-6-fluorobenzyl)-N-(3-(4-methylpiperazin-1-yl)propyl)-1,3,4-oxadiazole-2-carboxamide
CID 2038766
5-[(2,4-Dichlorophenyl)methyl]-N-{3-[4-(2-fluorophenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989850
N-{3-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]propyl}-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 15989881
5-[(2-Chloro-6-fluorophenyl)methyl]-N-{3-[3-methyl-4-(3-methylphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989882
5-[(2-Chloro-6-fluorophenyl)methyl]-N-{3-[4-(2-methoxyphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989884

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide (CID 15989886) is 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCCCN1CCN(c2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is MXCGCSDRDGNMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c24-19-8-4-9-20(25)18(19)16-21-27-28-23(32-21)22(31)26-10-5-11-29-12-14-30(15-13-29)17-6-2-1-3-7-17/h1-4,6-9H,5,10-16H2,(H,26,31).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 15989886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).