N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide

C19H20N4O3S3 — CID 26175370

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C19H20N4O3S3/c1-14-8-10-16(11-9-14)29(25,26)23(2)12-17(24)20-18-21-22-19(28-18)27-13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,20,21,24)
InChIKeyKIORLYLTGNOZMZ-UHFFFAOYSA-N
MW448.60 g/mol
LogP3.40
Rot. Bonds8

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 26175370) has the molecular formula C19H20N4O3S3 and a molecular weight of 448.60 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
PubChem CID26175370
Molecular FormulaC19H20N4O3S3
Molecular Weight448.60 g/mol
Exact Mass448.07
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C19H20N4O3S3/c1-14-8-10-16(11-9-14)29(25,26)23(2)12-17(24)20-18-21-22-19(28-18)27-13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,20,21,24)
InChIKeyKIORLYLTGNOZMZ-UHFFFAOYSA-N
XLogP3.40
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide (CID 26175370) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is KIORLYLTGNOZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S3/c1-14-8-10-16(11-9-14)29(25,26)23(2)12-17(24)20-18-21-22-19(28-18)27-13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,20,21,24).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 448.60 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 26175370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).