2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C22H23N5O5S2 — CID 91110485

About 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91110485) has the molecular formula C22H23N5O5S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91110485
• Molecular Formula: C22H23N5O5S2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.11
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: CNc1ccnc2sc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)nc12
• InChI: InChI=1S/C22H23N5O5S2/c1-23-17-8-10-24-21-19(17)25-22(33-21)26-20(28)18(27-32-14-9-11-31-12-14)13-2-4-15(5-3-13)34(29,30)16-6-7-16/h2-5,8,10,14,16H,6-7,9,11-12H2,1H3,(H,23,24)(H,25,26,28)/t14-/m1/s1
• InChIKey: WTRPDZFMPJLYKE-CQSZACIVSA-N
• XLogP: 2.82
• TPSA: 131.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91110485) is 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CNc1ccnc2sc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)nc12.

What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is WTRPDZFMPJLYKE-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N5O5S2/c1-23-17-8-10-24-21-19(17)25-22(33-21)26-20(28)18(27-32-14-9-11-31-12-14)13-2-4-15(5-3-13)34(29,30)16-6-7-16/h2-5,8,10,14,16H,6-7,9,11-12H2,1H3,(H,23,24)(H,25,26,28)/t14-/m1/s1.

What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 501.59 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91110485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).