N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C20H17F3IN3O2S — CID 167156479

About N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167156479) has the molecular formula C20H17F3IN3O2S and a molecular weight of 547.34 g/mol. Its IUPAC name is N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167156479
• Molecular Formula: C20H17F3IN3O2S
• Molecular Weight: 547.34 g/mol
• Exact Mass: 547.00
• IUPAC Name: N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: COc1cc2nc(C3CC(CI)C3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C20H17F3IN3O2S/c1-29-15-7-14-16(30-19(27-14)11-5-10(6-11)9-24)8-13(15)26-18(28)12-3-2-4-17(25-12)20(21,22)23/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,26,28)
• InChIKey: IUDHQKBSVZQKRU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.34
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167156479) is N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nc(C3CC(CI)C3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is IUDHQKBSVZQKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3IN3O2S/c1-29-15-7-14-16(30-19(27-14)11-5-10(6-11)9-24)8-13(15)26-18(28)12-3-2-4-17(25-12)20(21,22)23/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,26,28).

What are the key properties of N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 547.34 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(iodomethyl)cyclobutyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167156479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).