2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide

C22H22N6O5S2 — CID 155760126

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide (PubChem CID 155760126) has the molecular formula C22H22N6O5S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide
• PubChem CID: 155760126
• Molecular Formula: C22H22N6O5S2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.11
• IUPAC Name: 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide
• SMILES: [C-]#[N+]c1cc(-c2cncc(OCC)n2)ccc1NC(=O)C(OC)c1csc(NS(=O)(=O)C2CC2)n1
• InChI: InChI=1S/C22H22N6O5S2/c1-4-33-19-11-24-10-17(25-19)13-5-8-15(16(9-13)23-2)26-21(29)20(32-3)18-12-34-22(27-18)28-35(30,31)14-6-7-14/h5,8-12,14,20H,4,6-7H2,1,3H3,(H,26,29)(H,27,28)
• InChIKey: DTRXMVDVXGXNPL-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 136.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide?

The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide (CID 155760126) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide.

What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide?

The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide is [C-]#[N+]c1cc(-c2cncc(OCC)n2)ccc1NC(=O)C(OC)c1csc(NS(=O)(=O)C2CC2)n1.

What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide?

The InChIKey is DTRXMVDVXGXNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S2/c1-4-33-19-11-24-10-17(25-19)13-5-8-15(16(9-13)23-2)26-21(29)20(32-3)18-12-34-22(27-18)28-35(30,31)14-6-7-14/h5,8-12,14,20H,4,6-7H2,1,3H3,(H,26,29)(H,27,28).

What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide?

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide has a molecular weight of 514.59 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-isocyanophenyl]-2-methoxyacetamide is sourced from PubChem (CID 155760126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).