2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide

C22H20N6O5S2 — CID 90903845

About 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide

2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide (PubChem CID 90903845) has the molecular formula C22H20N6O5S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
• PubChem CID: 90903845
• Molecular Formula: C22H20N6O5S2
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.09
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
• SMILES: COc1ccc2nc(NC(=O)C(=NOCc3ccn[nH]3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
• InChI: InChI=1S/C22H20N6O5S2/c1-32-18-9-8-17-21(25-18)34-22(24-17)26-20(29)19(28-33-12-14-10-11-23-27-14)13-2-4-15(5-3-13)35(30,31)16-6-7-16/h2-5,8-11,16H,6-7,12H2,1H3,(H,23,27)(H,24,26,29)
• InChIKey: WEPJJOMCEUQHOM-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 148.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.92
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-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide (CID 90903845) is 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide.

What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide is COc1ccc2nc(NC(=O)C(=NOCc3ccn[nH]3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1.

What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide?

The InChIKey is WEPJJOMCEUQHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S2/c1-32-18-9-8-17-21(25-18)34-22(24-17)26-20(29)19(28-33-12-14-10-11-23-27-14)13-2-4-15(5-3-13)35(30,31)16-6-7-16/h2-5,8-11,16H,6-7,12H2,1H3,(H,23,27)(H,24,26,29).

What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide?

2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide has a molecular weight of 512.57 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide is sourced from PubChem (CID 90903845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).