2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide

C26H28N8O4S2 — CID 76630653

About 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide

2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide (PubChem CID 76630653) has the molecular formula C26H28N8O4S2 and a molecular weight of 580.70 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide
• PubChem CID: 76630653
• Molecular Formula: C26H28N8O4S2
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.17
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide
• SMILES: CN(C)CCNc1ccc2nc(NC(=O)C(=NOCc3ncccn3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
• InChI: InChI=1S/C26H28N8O4S2/c1-34(2)15-14-29-21-11-10-20-25(31-21)39-26(30-20)32-24(35)23(33-38-16-22-27-12-3-13-28-22)17-4-6-18(7-5-17)40(36,37)19-8-9-19/h3-7,10-13,19H,8-9,14-16H2,1-2H3,(H,29,31)(H,30,32,35)
• InChIKey: KGGXLUIUWGINSC-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 151.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide (CID 76630653) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide.

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

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide is CN(C)CCNc1ccc2nc(NC(=O)C(=NOCc3ncccn3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1.

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

The InChIKey is KGGXLUIUWGINSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O4S2/c1-34(2)15-14-29-21-11-10-20-25(31-21)39-26(30-20)32-24(35)23(33-38-16-22-27-12-3-13-28-22)17-4-6-18(7-5-17)40(36,37)19-8-9-19/h3-7,10-13,19H,8-9,14-16H2,1-2H3,(H,29,31)(H,30,32,35).

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

2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide has a molecular weight of 580.70 g/mol, XLogP of 2.95, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide is sourced from PubChem (CID 76630653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).