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

C24H24N8O4S2 — CID 17314895

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

N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17314895) has the molecular formula C24H24N8O4S2 and a molecular weight of 552.64 g/mol. Its IUPAC name is N-[[4-(3-ethyl-[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-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17314895
• Molecular Formula: C24H24N8O4S2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.14
• IUPAC Name: N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12
• InChI: InChI=1S/C24H24N8O4S2/c1-2-20-27-28-24-31(20)29-22(38-24)16-5-3-15(4-6-16)14-25-23(37)26-21(33)17-7-8-18(19(13-17)32(34)35)30-9-11-36-12-10-30/h3-8,13H,2,9-12,14H2,1H3,(H2,25,26,33,37)
• InChIKey: FGETYNIRZSXHQL-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	2.96
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-ethyl-[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-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17314895) is N-[[4-(3-ethyl-[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-ethyl-[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-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12.

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

The InChIKey is FGETYNIRZSXHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O4S2/c1-2-20-27-28-24-31(20)29-22(38-24)16-5-3-15(4-6-16)14-25-23(37)26-21(33)17-7-8-18(19(13-17)32(34)35)30-9-11-36-12-10-30/h3-8,13H,2,9-12,14H2,1H3,(H2,25,26,33,37).

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

N-[[4-(3-ethyl-[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 552.64 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-ethyl-[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 17314895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).