N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide

C22H22N4OS2 — CID 73452705

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 73452705) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 73452705
• Molecular Formula: C22H22N4OS2
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.12
• IUPAC Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
• SMILES: Cc1ccc2sc(N(CCCn3ccnc3)C(=O)C=Cc3cccs3)nc2c1C
• InChI: InChI=1S/C22H22N4OS2/c1-16-6-8-19-21(17(16)2)24-22(29-19)26(12-4-11-25-13-10-23-15-25)20(27)9-7-18-5-3-14-28-18/h3,5-10,13-15H,4,11-12H2,1-2H3
• InChIKey: DXRDRAMXLBHSKT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide (CID 73452705) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide is Cc1ccc2sc(N(CCCn3ccnc3)C(=O)C=Cc3cccs3)nc2c1C.

What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

The InChIKey is DXRDRAMXLBHSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-16-6-8-19-21(17(16)2)24-22(29-19)26(12-4-11-25-13-10-23-15-25)20(27)9-7-18-5-3-14-28-18/h3,5-10,13-15H,4,11-12H2,1-2H3.

What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 422.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 73452705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).