N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

C17H22N4O3S2 — CID 100566536

IUPACN-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCC3CCCCC3)s2)cc1
InChIInChI=1S/C17H22N4O3S2/c1-12-7-9-14(10-8-12)15(22)19-16-20-21-17(25-16)26(23,24)18-11-13-5-3-2-4-6-13/h7-10,13,18H,2-6,11H2,1H3,(H,19,20,22)
InChIKeyZQUCYLVTKFNIJL-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.96
Rot. Bonds6

About N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 100566536) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
PubChem CID100566536
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCC3CCCCC3)s2)cc1
InChIInChI=1S/C17H22N4O3S2/c1-12-7-9-14(10-8-12)15(22)19-16-20-21-17(25-16)26(23,24)18-11-13-5-3-2-4-6-13/h7-10,13,18H,2-6,11H2,1H3,(H,19,20,22)
InChIKeyZQUCYLVTKFNIJL-UHFFFAOYSA-N
XLogP2.96
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100566485
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100566599
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100698955
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100558651
ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100580938
N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100563723
4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100599159
2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 51606970
N-[5-[2-(3-methoxyphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100555142

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 100566536) is N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCC3CCCCC3)s2)cc1.
What is the InChIKey of N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The InChIKey is ZQUCYLVTKFNIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-12-7-9-14(10-8-12)15(22)19-16-20-21-17(25-16)26(23,24)18-11-13-5-3-2-4-6-13/h7-10,13,18H,2-6,11H2,1H3,(H,19,20,22).
What are the key properties of N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 394.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100566536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).