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

C20H22N4O6S2 — CID 20921621

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3OC)s2)cc1OC
InChIInChI=1S/C20H22N4O6S2/c1-24(12-13-9-10-16(29-3)17(11-13)30-4)32(26,27)20-23-22-19(31-20)21-18(25)14-7-5-6-8-15(14)28-2/h5-11H,12H2,1-4H3,(H,21,22,25)
InChIKeyVYEYGJCDDDZAKO-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.64
Rot. Bonds9

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

N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (PubChem CID 20921621) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
PubChem CID20921621
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3OC)s2)cc1OC
InChIInChI=1S/C20H22N4O6S2/c1-24(12-13-9-10-16(29-3)17(11-13)30-4)32(26,27)20-23-22-19(31-20)21-18(25)14-7-5-6-8-15(14)28-2/h5-11H,12H2,1-4H3,(H,21,22,25)
InChIKeyVYEYGJCDDDZAKO-UHFFFAOYSA-N
XLogP2.64
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(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]-3-methylbenzamide
CID 20921620
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 20921626
2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921610
2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921588
N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22518170
4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100751659
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1095334
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
CID 40535473
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
2-methoxy-N-[5-[2-[2-[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3112374
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 19172987

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (CID 20921621) is N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3OC)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The InChIKey is VYEYGJCDDDZAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-24(12-13-9-10-16(29-3)17(11-13)30-4)32(26,27)20-23-22-19(31-20)21-18(25)14-7-5-6-8-15(14)28-2/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]-2-methoxybenzamide?
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide has a molecular weight of 478.55 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-2-methoxybenzamide is sourced from PubChem (CID 20921621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).