N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

C22H22N4O2S2 — CID 73452701

About N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 73452701) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 73452701
• Molecular Formula: C22H22N4O2S2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.12
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
• SMILES: COc1ccc(C)c2sc(N(CCCn3ccnc3)C(=O)C=Cc3cccs3)nc12
• InChI: InChI=1S/C22H22N4O2S2/c1-16-6-8-18(28-2)20-21(16)30-22(24-20)26(12-4-11-25-13-10-23-15-25)19(27)9-7-17-5-3-14-29-17/h3,5-10,13-15H,4,11-12H2,1-2H3
• InChIKey: QTAPMKABWFVLNP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 73452701) is N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is COc1ccc(C)c2sc(N(CCCn3ccnc3)C(=O)C=Cc3cccs3)nc12.

What is the InChIKey of N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?

The InChIKey is QTAPMKABWFVLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-16-6-8-18(28-2)20-21(16)30-22(24-20)26(12-4-11-25-13-10-23-15-25)19(27)9-7-17-5-3-14-29-17/h3,5-10,13-15H,4,11-12H2,1-2H3.

What are the key properties of N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?

N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 438.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 73452701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).