2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C18H19N5O4S4 — CID 55382535

IUPAC2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SCc3cccs3)s2)cc1
InChIInChI=1S/C18H19N5O4S4/c1-12(24)19-13-5-7-15(8-6-13)31(26,27)23(2)10-16(25)20-17-21-22-18(30-17)29-11-14-4-3-9-28-14/h3-9H,10-11H2,1-2H3,(H,19,24)(H,20,21,25)
InChIKeyZJGOVMJBPUEUGZ-UHFFFAOYSA-N
MW497.65 g/mol
LogP3.11
Rot. Bonds9

About 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 55382535) has the molecular formula C18H19N5O4S4 and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID55382535
Molecular FormulaC18H19N5O4S4
Molecular Weight497.65 g/mol
Exact Mass497.03
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SCc3cccs3)s2)cc1
InChIInChI=1S/C18H19N5O4S4/c1-12(24)19-13-5-7-15(8-6-13)31(26,27)23(2)10-16(25)20-17-21-22-18(30-17)29-11-14-4-3-9-28-14/h3-9H,10-11H2,1-2H3,(H,19,24)(H,20,21,25)
InChIKeyZJGOVMJBPUEUGZ-UHFFFAOYSA-N
XLogP3.11
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 53.11
H-Bond Donors ≤ 52
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-[4-[methyl(thiophen-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 2578354
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7959047
(2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 52511700
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
N-[5-[methyl(thiophen-2-ylmethyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110733668
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55461857
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]acetamide
CID 20949424
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55382470
3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 55455829
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 20865974

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 55382535) is 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SCc3cccs3)s2)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is ZJGOVMJBPUEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S4/c1-12(24)19-13-5-7-15(8-6-13)31(26,27)23(2)10-16(25)20-17-21-22-18(30-17)29-11-14-4-3-9-28-14/h3-9H,10-11H2,1-2H3,(H,19,24)(H,20,21,25).
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 497.65 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 55382535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).