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

C26H25N7O5S2 — CID 76630602

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

2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide (PubChem CID 76630602) has the molecular formula C26H25N7O5S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide
• PubChem CID: 76630602
• Molecular Formula: C26H25N7O5S2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.14
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide
• SMILES: CN1CC(Oc2ccc3nc(NC(=O)C(=NOCc4ncccn4)c4ccc(S(=O)(=O)C5CC5)cc4)sc3n2)C1
• InChI: InChI=1S/C26H25N7O5S2/c1-33-13-17(14-33)38-22-10-9-20-25(30-22)39-26(29-20)31-24(34)23(32-37-15-21-27-11-2-12-28-21)16-3-5-18(6-4-16)40(35,36)19-7-8-19/h2-6,9-12,17,19H,7-8,13-15H2,1H3,(H,29,31,34)
• InChIKey: IJMLQLJTUSTVPE-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 148.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
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-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide (CID 76630602) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-methylazetidin-3-yl)oxy-[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-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide is CN1CC(Oc2ccc3nc(NC(=O)C(=NOCc4ncccn4)c4ccc(S(=O)(=O)C5CC5)cc4)sc3n2)C1.

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

The InChIKey is IJMLQLJTUSTVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O5S2/c1-33-13-17(14-33)38-22-10-9-20-25(30-22)39-26(29-20)31-24(34)23(32-37-15-21-27-11-2-12-28-21)16-3-5-18(6-4-16)40(35,36)19-7-8-19/h2-6,9-12,17,19H,7-8,13-15H2,1H3,(H,29,31,34).

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

2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide has a molecular weight of 579.66 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide is sourced from PubChem (CID 76630602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).