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

C25H29N5O6S2 — CID 91529865

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

2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91529865) has the molecular formula C25H29N5O6S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)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-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91529865
• Molecular Formula: C25H29N5O6S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.16
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: CN(C)CCOc1ccc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
• InChI: InChI=1S/C25H29N5O6S2/c1-30(2)12-14-35-21-10-9-20-24(27-21)37-25(26-20)28-23(31)22(29-36-17-11-13-34-15-17)16-3-5-18(6-4-16)38(32,33)19-7-8-19/h3-6,9-10,17,19H,7-8,11-15H2,1-2H3,(H,26,28,31)/t17-/m1/s1
• InChIKey: GOHPZYGLWFAFFH-QGZVFWFLSA-N
• XLogP: 2.72
• TPSA: 132.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	2.72
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-(dimethylamino)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-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91529865) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CN(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-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is GOHPZYGLWFAFFH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N5O6S2/c1-30(2)12-14-35-21-10-9-20-24(27-21)37-25(26-20)28-23(31)22(29-36-17-11-13-34-15-17)16-3-5-18(6-4-16)38(32,33)19-7-8-19/h3-6,9-10,17,19H,7-8,11-15H2,1-2H3,(H,26,28,31)/t17-/m1/s1.

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

2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 559.67 g/mol, XLogP of 2.72, 11 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-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91529865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).