2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C27H33N5O6S2 — CID 90718435

About 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 90718435) has the molecular formula C27H33N5O6S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 90718435
• Molecular Formula: C27H33N5O6S2
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: CC(C)N(C)CCOc1ccc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
• InChI: InChI=1S/C27H33N5O6S2/c1-17(2)32(3)13-15-37-23-11-10-22-26(29-23)39-27(28-22)30-25(33)24(31-38-19-12-14-36-16-19)18-4-6-20(7-5-18)40(34,35)21-8-9-21/h4-7,10-11,17,19,21H,8-9,12-16H2,1-3H3,(H,28,30,33)/t19-/m1/s1
• InChIKey: WDADWFXSNXQCSM-LJQANCHMSA-N
• XLogP: 3.49
• TPSA: 132.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 90718435) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[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-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CC(C)N(C)CCOc1ccc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1.

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

The InChIKey is WDADWFXSNXQCSM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33N5O6S2/c1-17(2)32(3)13-15-37-23-11-10-22-26(29-23)39-27(28-22)30-25(33)24(31-38-19-12-14-36-16-19)18-4-6-20(7-5-18)40(34,35)21-8-9-21/h4-7,10-11,17,19,21H,8-9,12-16H2,1-3H3,(H,28,30,33)/t19-/m1/s1.

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

2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 587.72 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 90718435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).