2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C23H26N6O6S2 — CID 90942609

About 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 90942609) has the molecular formula C23H26N6O6S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 90942609
• Molecular Formula: C23H26N6O6S2
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.14
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: CNCCOc1cnc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
• InChI: InChI=1S/C23H26N6O6S2/c1-24-9-11-34-18-12-25-20-22(26-18)36-23(27-20)28-21(30)19(29-35-15-8-10-33-13-15)14-2-4-16(5-3-14)37(31,32)17-6-7-17/h2-5,12,15,17,24H,6-11,13H2,1H3,(H,25,27,28,30)/t15-/m1/s1
• InChIKey: ZPVCGVUXQVLANB-OAHLLOKOSA-N
• XLogP: 1.77
• TPSA: 153.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 90942609) is 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CNCCOc1cnc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1.

What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is ZPVCGVUXQVLANB-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N6O6S2/c1-24-9-11-34-18-12-25-20-22(26-18)36-23(27-20)28-21(30)19(29-35-15-8-10-33-13-15)14-2-4-16(5-3-14)37(31,32)17-6-7-17/h2-5,12,15,17,24H,6-11,13H2,1H3,(H,25,27,28,30)/t15-/m1/s1.

What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 546.63 g/mol, XLogP of 1.77, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 90942609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).