N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide

C23H22FN5O5S — CID 11555096

IUPACN-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide
SMILESO=CN(O)C(C#Cc1ccc(-c2ncon2)cc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22FN5O5S/c24-20-6-9-21(10-7-20)27-11-13-28(14-12-27)35(32,33)15-22(29(31)17-30)8-3-18-1-4-19(5-2-18)23-25-16-34-26-23/h1-2,4-7,9-10,16-17,22,31H,11-15H2
InChIKeyGLHZLMJFLJKBKR-UHFFFAOYSA-N
MW499.52 g/mol
LogP1.60
Rot. Bonds7

About N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide (PubChem CID 11555096) has the molecular formula C23H22FN5O5S and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide
PubChem CID11555096
Molecular FormulaC23H22FN5O5S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC NameN-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide
SMILESO=CN(O)C(C#Cc1ccc(-c2ncon2)cc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22FN5O5S/c24-20-6-9-21(10-7-20)27-11-13-28(14-12-27)35(32,33)15-22(29(31)17-30)8-3-18-1-4-19(5-2-18)23-25-16-34-26-23/h1-2,4-7,9-10,16-17,22,31H,11-15H2
InChIKeyGLHZLMJFLJKBKR-UHFFFAOYSA-N
XLogP1.60
TPSA120.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide (CID 11555096) is N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide is O=CN(O)C(C#Cc1ccc(-c2ncon2)cc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide?
The InChIKey is GLHZLMJFLJKBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O5S/c24-20-6-9-21(10-7-20)27-11-13-28(14-12-27)35(32,33)15-22(29(31)17-30)8-3-18-1-4-19(5-2-18)23-25-16-34-26-23/h1-2,4-7,9-10,16-17,22,31H,11-15H2.
What are the key properties of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide?
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide has a molecular weight of 499.52 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 11555096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).