N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C20H22N4O5S2 — CID 20921620

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OC
InChIInChI=1S/C20H22N4O5S2/c1-13-6-5-7-15(10-13)18(25)21-19-22-23-20(30-19)31(26,27)24(2)12-14-8-9-16(28-3)17(11-14)29-4/h5-11H,12H2,1-4H3,(H,21,22,25)
InChIKeyJWHFIBSTOAAAMV-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.94
Rot. Bonds8

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

N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 20921620) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID20921620
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OC
InChIInChI=1S/C20H22N4O5S2/c1-13-6-5-7-15(10-13)18(25)21-19-22-23-20(30-19)31(26,27)24(2)12-14-8-9-16(28-3)17(11-14)29-4/h5-11H,12H2,1-4H3,(H,21,22,25)
InChIKeyJWHFIBSTOAAAMV-UHFFFAOYSA-N
XLogP2.94
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921616
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 20921621
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 20921626
N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22518170
N-[5-[1-(2-methoxyphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162146
N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133202578
N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100605674
3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17014228
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100751659
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100678105

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 20921620) is N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is JWHFIBSTOAAAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-13-6-5-7-15(10-13)18(25)21-19-22-23-20(30-19)31(26,27)24(2)12-14-8-9-16(28-3)17(11-14)29-4/h5-11H,12H2,1-4H3,(H,21,22,25).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 462.55 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 20921620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).