(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide

C24H29N5O6S2 — CID 24999981

About (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide

(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide (PubChem CID 24999981) has the molecular formula C24H29N5O6S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide.

Molecular Properties

• Compound Name: (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide
• PubChem CID: 24999981
• Molecular Formula: C24H29N5O6S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.16
• IUPAC Name: (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide
• SMILES: CN(C)CCOc1ccc2nc(NC(=O)/C(=N/OCCCO)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
• InChI: InChI=1S/C24H29N5O6S2/c1-29(2)12-15-34-20-11-10-19-23(26-20)36-24(25-19)27-22(31)21(28-35-14-3-13-30)16-4-6-17(7-5-16)37(32,33)18-8-9-18/h4-7,10-11,18,30H,3,8-9,12-15H2,1-2H3,(H,25,27,31)/b28-21+
• InChIKey: NYCBLUZYJZSGTO-SGWCAAJKSA-N
• XLogP: 2.31
• TPSA: 143.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide?

The IUPAC name of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide (CID 24999981) is (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide.

What is the SMILES notation for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide?

The canonical SMILES for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide is CN(C)CCOc1ccc2nc(NC(=O)/C(=N/OCCCO)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1.

What is the InChIKey of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide?

The InChIKey is NYCBLUZYJZSGTO-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H29N5O6S2/c1-29(2)12-15-34-20-11-10-19-23(26-20)36-24(25-19)27-22(31)21(28-35-14-3-13-30)16-4-6-17(7-5-16)37(32,33)18-8-9-18/h4-7,10-11,18,30H,3,8-9,12-15H2,1-2H3,(H,25,27,31)/b28-21+.

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

(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide has a molecular weight of 547.66 g/mol, XLogP of 2.31, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide is sourced from PubChem (CID 24999981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).