2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide

C26H28N6O3S — CID 58155179

About 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide

2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 58155179) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide
• PubChem CID: 58155179
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide
• SMILES: [C-]#[N+]c1cnc(Nc2ccc(N3CCS(=C)(=O)CC3)cc2OC)cc1Nc1ccccc1C(=O)NC
• InChI: InChI=1S/C26H28N6O3S/c1-27-23-17-29-25(16-22(23)30-20-8-6-5-7-19(20)26(33)28-2)31-21-10-9-18(15-24(21)35-3)32-11-13-36(4,34)14-12-32/h5-10,15-17H,4,11-14H2,2-3H3,(H,28,33)(H2,29,30,31)
• InChIKey: IKUFPYSJPPCJFI-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 99.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide (CID 58155179) is 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide is [C-]#[N+]c1cnc(Nc2ccc(N3CCS(=C)(=O)CC3)cc2OC)cc1Nc1ccccc1C(=O)NC.

What is the InChIKey of 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide?

The InChIKey is IKUFPYSJPPCJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-27-23-17-29-25(16-22(23)30-20-8-6-5-7-19(20)26(33)28-2)31-21-10-9-18(15-24(21)35-3)32-11-13-36(4,34)14-12-32/h5-10,15-17H,4,11-14H2,2-3H3,(H,28,33)(H2,29,30,31).

What are the key properties of 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide?

2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 504.62 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 58155179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).