N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide

C20H22N4O4S3 — CID 16593022

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C20H22N4O4S3/c1-13(2)24-31(26,27)17-11-15(9-10-16(17)28-3)18(25)21-19-22-23-20(30-19)29-12-14-7-5-4-6-8-14/h4-11,13,24H,12H2,1-3H3,(H,21,22,25)
InChIKeyACPWMRSOCQHPRM-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.78
Rot. Bonds9

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide (PubChem CID 16593022) has the molecular formula C20H22N4O4S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
PubChem CID16593022
Molecular FormulaC20H22N4O4S3
Molecular Weight478.62 g/mol
Exact Mass478.08
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C20H22N4O4S3/c1-13(2)24-31(26,27)17-11-15(9-10-16(17)28-3)18(25)21-19-22-23-20(30-19)29-12-14-7-5-4-6-8-14/h4-11,13,24H,12H2,1-3H3,(H,21,22,25)
InChIKeyACPWMRSOCQHPRM-UHFFFAOYSA-N
XLogP3.78
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.78
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

N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1017461
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16549562
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 100752530
2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646
5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide
CID 100551610
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17439101
4-methoxy-3-(methylsulfamoyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 25493057
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
4-methoxy-N-(2-methylphenyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 40742114
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide (CID 16593022) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide is COc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is ACPWMRSOCQHPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S3/c1-13(2)24-31(26,27)17-11-15(9-10-16(17)28-3)18(25)21-19-22-23-20(30-19)29-12-14-7-5-4-6-8-14/h4-11,13,24H,12H2,1-3H3,(H,21,22,25).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 478.62 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 16593022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).