4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide

C21H24N6O3S2 — CID 74227735

IUPAC4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C21H24N6O3S2/c22-32(28,29)18-9-7-17(8-10-18)23-21(31)27-12-4-11-26(13-14-27)15-19-24-20(30-25-19)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H,23,31)(H2,22,28,29)
InChIKeyNQJFPWFYRGCOHS-UHFFFAOYSA-N
MW472.60 g/mol
LogP2.29
Rot. Bonds5

About 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide

4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide (PubChem CID 74227735) has the molecular formula C21H24N6O3S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide
PubChem CID74227735
Molecular FormulaC21H24N6O3S2
Molecular Weight472.60 g/mol
Exact Mass472.14
IUPAC Name4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C21H24N6O3S2/c22-32(28,29)18-9-7-17(8-10-18)23-21(31)27-12-4-11-26(13-14-27)15-19-24-20(30-25-19)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H,23,31)(H2,22,28,29)
InChIKeyNQJFPWFYRGCOHS-UHFFFAOYSA-N
XLogP2.29
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
CID 3727973
[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
CID 23760732
N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 19653686
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 4685200
(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061262
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3436857
4-[(4-chlorophenyl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
CID 24650997
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 16608527
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 4665209
1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide
CID 50814511

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide (CID 74227735) is 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide is NS(=O)(=O)c1ccc(NC(=S)N2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is NQJFPWFYRGCOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S2/c22-32(28,29)18-9-7-17(8-10-18)23-21(31)27-12-4-11-26(13-14-27)15-19-24-20(30-25-19)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H,23,31)(H2,22,28,29).
What are the key properties of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide?
4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 472.60 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 74227735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).