2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide

C22H23N7O6S2 — CID 76630205

About 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide

2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide (PubChem CID 76630205) has the molecular formula C22H23N7O6S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
• PubChem CID: 76630205
• Molecular Formula: C22H23N7O6S2
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.12
• IUPAC Name: 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
• SMILES: COCCCS(=O)(=O)c1ccc(C(=NOCc2ncn[nH]2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1
• InChI: InChI=1S/C22H23N7O6S2/c1-33-10-3-11-37(31,32)15-6-4-14(5-7-15)19(29-35-12-17-23-13-24-28-17)20(30)27-22-25-16-8-9-18(34-2)26-21(16)36-22/h4-9,13H,3,10-12H2,1-2H3,(H,23,24,28)(H,25,27,30)
• InChIKey: FENSNQAEGYAKCS-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 170.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide (CID 76630205) is 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide.

What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide is COCCCS(=O)(=O)c1ccc(C(=NOCc2ncn[nH]2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1.

What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

The InChIKey is FENSNQAEGYAKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O6S2/c1-33-10-3-11-37(31,32)15-6-4-14(5-7-15)19(29-35-12-17-23-13-24-28-17)20(30)27-22-25-16-8-9-18(34-2)26-21(16)36-22/h4-9,13H,3,10-12H2,1-2H3,(H,23,24,28)(H,25,27,30).

What are the key properties of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide has a molecular weight of 545.60 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide is sourced from PubChem (CID 76630205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).