5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide

C26H27IN5O4S- — CID 58454662

About 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide

5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide (PubChem CID 58454662) has the molecular formula C26H27IN5O4S- and a molecular weight of 632.50 g/mol. Its IUPAC name is 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
• PubChem CID: 58454662
• Molecular Formula: C26H27IN5O4S-
• Molecular Weight: 632.50 g/mol
• Exact Mass: 632.08
• IUPAC Name: 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
• SMILES: CCOCOc1ccc2nc(NC(=O)c3ccc([I-]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1
• InChI: InChI=1S/C26H27IN5O4S/c1-5-35-16-36-20-11-13-21-23(14-20)37-25(29-21)30-24(33)22-12-8-18(15-28-22)27-17-6-9-19(10-7-17)32(4)26(34)31(2)3/h6-15H,5,16H2,1-4H3,(H,29,30,33)/q-1
• InChIKey: HKBXVFDYJWQMLG-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.50
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide (CID 58454662) is 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide is CCOCOc1ccc2nc(NC(=O)c3ccc([I-]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.

What is the InChIKey of 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide?

The InChIKey is HKBXVFDYJWQMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IN5O4S/c1-5-35-16-36-20-11-13-21-23(14-20)37-25(29-21)30-24(33)22-12-8-18(15-28-22)27-17-6-9-19(10-7-17)32(4)26(34)31(2)3/h6-15H,5,16H2,1-4H3,(H,29,30,33)/q-1.

What are the key properties of 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide?

5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 632.50 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58454662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).