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

C24H27ClFN5O3 — CID 15990030

IUPAC5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCNC(=O)c2nnc(Cc3ccc(F)cc3Cl)o2)CC1
InChIInChI=1S/C24H27ClFN5O3/c1-33-21-6-3-2-5-20(21)31-13-11-30(12-14-31)10-4-9-27-23(32)24-29-28-22(34-24)15-17-7-8-18(26)16-19(17)25/h2-3,5-8,16H,4,9-15H2,1H3,(H,27,32)
InChIKeyGCETYDGFIZCDPC-UHFFFAOYSA-N
MW487.96 g/mol
LogP3.40
Rot. Bonds9

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

5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 15990030) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID15990030
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC Name5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCNC(=O)c2nnc(Cc3ccc(F)cc3Cl)o2)CC1
InChIInChI=1S/C24H27ClFN5O3/c1-33-21-6-3-2-5-20(21)31-13-11-30(12-14-31)10-4-9-27-23(32)24-29-28-22(34-24)15-17-7-8-18(26)16-19(17)25/h2-3,5-8,16H,4,9-15H2,1H3,(H,27,32)
InChIKeyGCETYDGFIZCDPC-UHFFFAOYSA-N
XLogP3.40
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 118557139
5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 667202
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-(4-methoxyphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 16017927
1-[(4-Chlorophenyl)[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 15990068
5-[(2,4-Dichlorophenyl)methyl]-N-{3-[4-(2-fluorophenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989850
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
5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
CID 15989886
5-[(2-Chlorophenyl)methyl]-N-{3-[4-(4-methoxyphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989888
N-[(2-Chloro-4-fluorophenyl)(5-phenyl-1,3,4-oxadiazol-2-YL)methyl]-2-methoxy-5-methylaniline
CID 15990010

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide (CID 15990030) is 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide is COc1ccccc1N1CCN(CCCNC(=O)c2nnc(Cc3ccc(F)cc3Cl)o2)CC1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is GCETYDGFIZCDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-33-21-6-3-2-5-20(21)31-13-11-30(12-14-31)10-4-9-27-23(32)24-29-28-22(34-24)15-17-7-8-18(26)16-19(17)25/h2-3,5-8,16H,4,9-15H2,1H3,(H,27,32).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide?
5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 487.96 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 15990030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).