N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide

C24H18F2N4O2S — CID 176600393

About N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide

N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide (PubChem CID 176600393) has the molecular formula C24H18F2N4O2S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide
• PubChem CID: 176600393
• Molecular Formula: C24H18F2N4O2S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.11
• IUPAC Name: N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide
• SMILES: [C-]#[N+]Cc1ccc(C(=O)Nc2ncc(C#CC3CC3)s2)c(-c2cc(C(F)F)ncc2OC)c1
• InChI: InChI=1S/C24H18F2N4O2S/c1-27-11-15-6-8-17(18(9-15)19-10-20(22(25)26)28-13-21(19)32-2)23(31)30-24-29-12-16(33-24)7-5-14-3-4-14/h6,8-10,12-14,22H,3-4,11H2,2H3,(H,29,30,31)
• InChIKey: GMYBYHULIKTXOX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 68.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide?

The IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide (CID 176600393) is N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide.

What is the SMILES notation for N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide?

The canonical SMILES for N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide is [C-]#[N+]Cc1ccc(C(=O)Nc2ncc(C#CC3CC3)s2)c(-c2cc(C(F)F)ncc2OC)c1.

What is the InChIKey of N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide?

The InChIKey is GMYBYHULIKTXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O2S/c1-27-11-15-6-8-17(18(9-15)19-10-20(22(25)26)28-13-21(19)32-2)23(31)30-24-29-12-16(33-24)7-5-14-3-4-14/h6,8-10,12-14,22H,3-4,11H2,2H3,(H,29,30,31).

What are the key properties of N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide?

N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide has a molecular weight of 464.50 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide is sourced from PubChem (CID 176600393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).