3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane

C22H31N5O4S — CID 142883643

About 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane

3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane (PubChem CID 142883643) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane.

Molecular Properties

• Compound Name: 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane
• PubChem CID: 142883643
• Molecular Formula: C22H31N5O4S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.21
• IUPAC Name: 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane
• SMILES: CCC.Cc1cc(CNC2=NS(=O)N=C2CNc2cccc(C(=O)N(C)C)c2O)oc1C
• InChI: InChI=1S/C19H23N5O4S.C3H8/c1-11-8-13(28-12(11)2)9-21-18-16(22-29(27)23-18)10-20-15-7-5-6-14(17(15)25)19(26)24(3)4;1-3-2/h5-8,20,25H,9-10H2,1-4H3,(H,21,23);3H2,1-2H3
• InChIKey: JQBKPSUTUWFXQL-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 119.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane?

The IUPAC name of 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane (CID 142883643) is 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane.

What is the SMILES notation for 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane?

The canonical SMILES for 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane is CCC.Cc1cc(CNC2=NS(=O)N=C2CNc2cccc(C(=O)N(C)C)c2O)oc1C.

What is the InChIKey of 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane?

The InChIKey is JQBKPSUTUWFXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S.C3H8/c1-11-8-13(28-12(11)2)9-21-18-16(22-29(27)23-18)10-20-15-7-5-6-14(17(15)25)19(26)24(3)4;1-3-2/h5-8,20,25H,9-10H2,1-4H3,(H,21,23);3H2,1-2H3.

What are the key properties of 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane?

3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane has a molecular weight of 461.59 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane is sourced from PubChem (CID 142883643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).