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

C20H22N4O5S2 — CID 133202578

IUPACN-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(OC)c(C(C)NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1
InChIInChI=1S/C20H22N4O5S2/c1-12-6-5-7-14(10-12)18(25)21-19-22-23-20(30-19)31(26,27)24-13(2)16-11-15(28-3)8-9-17(16)29-4/h5-11,13,24H,1-4H3,(H,21,22,25)
InChIKeyNJOQVTOSIDGNMA-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.16
Rot. Bonds8

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

N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 133202578) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID133202578
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC NameN-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(OC)c(C(C)NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1
InChIInChI=1S/C20H22N4O5S2/c1-12-6-5-7-14(10-12)18(25)21-19-22-23-20(30-19)31(26,27)24-13(2)16-11-15(28-3)8-9-17(16)29-4/h5-11,13,24H,1-4H3,(H,21,22,25)
InChIKeyNJOQVTOSIDGNMA-UHFFFAOYSA-N
XLogP3.16
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133167570
N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187650
N-[5-[1-(2-methoxyphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162146
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133201763
N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133162457
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 20921620
N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 133199425
N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100678105
N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100648037
4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133161607
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133251761

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 133202578) is N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is COc1ccc(OC)c(C(C)NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1.
What is the InChIKey of N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is NJOQVTOSIDGNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-12-6-5-7-14(10-12)18(25)21-19-22-23-20(30-19)31(26,27)24-13(2)16-11-15(28-3)8-9-17(16)29-4/h5-11,13,24H,1-4H3,(H,21,22,25).
What are the key properties of N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 462.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 133202578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).