N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C23H22N8O4S2 — CID 17314896

About N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17314896) has the molecular formula C23H22N8O4S2 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17314896
• Molecular Formula: C23H22N8O4S2
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.12
• IUPAC Name: N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12
• InChI: InChI=1S/C23H22N8O4S2/c1-14-26-27-23-30(14)28-21(37-23)16-4-2-15(3-5-16)13-24-22(36)25-20(32)17-6-7-18(19(12-17)31(33)34)29-8-10-35-11-9-29/h2-7,12H,8-11,13H2,1H3,(H2,24,25,32,36)
• InChIKey: VGCOUGAKANSJED-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17314896) is N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12.

What is the InChIKey of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is VGCOUGAKANSJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O4S2/c1-14-26-27-23-30(14)28-21(37-23)16-4-2-15(3-5-16)13-24-22(36)25-20(32)17-6-7-18(19(12-17)31(33)34)29-8-10-35-11-9-29/h2-7,12H,8-11,13H2,1H3,(H2,24,25,32,36).

What are the key properties of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 538.62 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17314896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).