N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C20H20N4O4S4 — CID 2448291

About N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 2448291) has the molecular formula C20H20N4O4S4 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 2448291
• Molecular Formula: C20H20N4O4S4
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.04
• IUPAC Name: N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C20H20N4O4S4/c25-18(14-30-19-22-24(20(29)31-19)16-4-2-1-3-5-16)21-15-6-8-17(9-7-15)32(26,27)23-10-12-28-13-11-23/h1-9H,10-14H2,(H,21,25)
• InChIKey: IVBCTIVNEBOZNE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 2448291) is N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is IVBCTIVNEBOZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S4/c25-18(14-30-19-22-24(20(29)31-19)16-4-2-1-3-5-16)21-15-6-8-17(9-7-15)32(26,27)23-10-12-28-13-11-23/h1-9H,10-14H2,(H,21,25).

What are the key properties of N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 508.67 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2448291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).