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

C22H25N5O5S2 — CID 91458470

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

2-(4-cyclopropylsulfonylphenyl)-N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide (PubChem CID 91458470) has the molecular formula C22H25N5O5S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide
• PubChem CID: 91458470
• Molecular Formula: C22H25N5O5S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide
• SMILES: C[C@H](CO)ON=C(C(=O)Nc1nc2ccc(N(C)C)nc2s1)c1ccc(S(=O)(=O)C2CC2)cc1
• InChI: InChI=1S/C22H25N5O5S2/c1-13(12-28)32-26-19(14-4-6-15(7-5-14)34(30,31)16-8-9-16)20(29)25-22-23-17-10-11-18(27(2)3)24-21(17)33-22/h4-7,10-11,13,16,28H,8-9,12H2,1-3H3,(H,23,25,29)/t13-/m1/s1
• InChIKey: UYOHNGPMYAGCOA-CYBMUJFWSA-N
• XLogP: 2.43
• TPSA: 134.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	2.43
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-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide (CID 91458470) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide.

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

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide is C[C@H](CO)ON=C(C(=O)Nc1nc2ccc(N(C)C)nc2s1)c1ccc(S(=O)(=O)C2CC2)cc1.

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

The InChIKey is UYOHNGPMYAGCOA-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25N5O5S2/c1-13(12-28)32-26-19(14-4-6-15(7-5-14)34(30,31)16-8-9-16)20(29)25-22-23-17-10-11-18(27(2)3)24-21(17)33-22/h4-7,10-11,13,16,28H,8-9,12H2,1-3H3,(H,23,25,29)/t13-/m1/s1.

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

2-(4-cyclopropylsulfonylphenyl)-N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide has a molecular weight of 503.61 g/mol, XLogP of 2.43, 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-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide is sourced from PubChem (CID 91458470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).