4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide

C24H28N6O4S — CID 22985352

IUPAC4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2noc(CN3CCCCC(NS(=O)(=O)Cc4ccccc4)C3=O)n2)cc1
InChIInChI=1S/C24H28N6O4S/c25-23(26)19-11-9-17(10-12-19)14-21-27-22(34-28-21)15-30-13-5-4-8-20(24(30)31)29-35(32,33)16-18-6-2-1-3-7-18/h1-3,6-7,9-12,20,29H,4-5,8,13-16H2,(H3,25,26)
InChIKeyVLCYGCBWIJHRCI-UHFFFAOYSA-N
MW496.59 g/mol
LogP1.95
Rot. Bonds9

About 4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide

4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide (PubChem CID 22985352) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide
PubChem CID22985352
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2noc(CN3CCCCC(NS(=O)(=O)Cc4ccccc4)C3=O)n2)cc1
InChIInChI=1S/C24H28N6O4S/c25-23(26)19-11-9-17(10-12-19)14-21-27-22(34-28-21)15-30-13-5-4-8-20(24(30)31)29-35(32,33)16-18-6-2-1-3-7-18/h1-3,6-7,9-12,20,29H,4-5,8,13-16H2,(H3,25,26)
InChIKeyVLCYGCBWIJHRCI-UHFFFAOYSA-N
XLogP1.95
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 25338360
US10035760, Example 97
CID 118047679
2-(N-Methyl4-methylbenzenesulfonamido)-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-YL]methyl}acetamide
CID 17020263
N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 25338783
1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide
CID 59048406
3-(diethylamino)-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67239422
5-[(4-Benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 9113330
1-(3-fluorophenyl)-N-[1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide
CID 22985337
3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 46516226
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide
CID 47087754
(E)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(4-methylphenyl)ethenesulfonamide
CID 49245500
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-phenylmethanesulfonamide
CID 52510151

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide (CID 22985352) is 4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cc2noc(CN3CCCCC(NS(=O)(=O)Cc4ccccc4)C3=O)n2)cc1.
What is the InChIKey of 4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide?
The InChIKey is VLCYGCBWIJHRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c25-23(26)19-11-9-17(10-12-19)14-21-27-22(34-28-21)15-30-13-5-4-8-20(24(30)31)29-35(32,33)16-18-6-2-1-3-7-18/h1-3,6-7,9-12,20,29H,4-5,8,13-16H2,(H3,25,26).
What are the key properties of 4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide?
4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide has a molecular weight of 496.59 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 22985352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).