tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)

C30H39N15O12S6 — CID 139049939

About tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)

tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide) (PubChem CID 139049939) has the molecular formula C30H39N15O12S6 and a molecular weight of 994.14 g/mol. Its IUPAC name is tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide).

Molecular Properties

• Compound Name: tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)
• PubChem CID: 139049939
• Molecular Formula: C30H39N15O12S6
• Molecular Weight: 994.14 g/mol
• Exact Mass: 993.12
• IUPAC Name: tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)
• SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S(N)(=O)=O)s1.Cc1cccc(=O)[nH]1.Cc1cccc(=O)[nH]1.Cc1cccc(=O)[nH]1
• InChI: InChI=1S/3C6H7NO.3C4H6N4O3S2/c3*1-5-3-2-4-6(8)7-5;3*1-2(9)6-3-7-8-4(12-3)13(5,10)11/h3*2-4H,1H3,(H,7,8);3*1H3,(H2,5,10,11)(H,6,7,9)
• InChIKey: KVMVUZJWQSFISD-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 443.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.14
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)?

The IUPAC name of tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide) (CID 139049939) is tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide).

What is the SMILES notation for tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)?

The canonical SMILES for tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide) is CC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S(N)(=O)=O)s1.Cc1cccc(=O)[nH]1.Cc1cccc(=O)[nH]1.Cc1cccc(=O)[nH]1.

What is the InChIKey of tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)?

The InChIKey is KVMVUZJWQSFISD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7NO.3C4H6N4O3S2/c3*1-5-3-2-4-6(8)7-5;3*1-2(9)6-3-7-8-4(12-3)13(5,10)11/h3*2-4H,1H3,(H,7,8);3*1H3,(H2,5,10,11)(H,6,7,9).

What are the key properties of tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)?

tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide) has a molecular weight of 994.14 g/mol, XLogP of -0.52, 6 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide) is sourced from PubChem (CID 139049939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).