N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide

C25H26N6O6S3 — CID 76630312

About N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide

N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide (PubChem CID 76630312) has the molecular formula C25H26N6O6S3 and a molecular weight of 602.72 g/mol. Its IUPAC name is N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
• PubChem CID: 76630312
• Molecular Formula: C25H26N6O6S3
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.11
• IUPAC Name: N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
• SMILES: COCCCS(=O)(=O)c1ccc(C(=NOCc2nccs2)C(=O)Nc2nc3ccc(OC4CNC4)nc3s2)cc1
• InChI: InChI=1S/C25H26N6O6S3/c1-35-10-2-12-40(33,34)18-5-3-16(4-6-18)22(31-36-15-21-27-9-11-38-21)23(32)30-25-28-19-7-8-20(29-24(19)39-25)37-17-13-26-14-17/h3-9,11,17,26H,2,10,12-15H2,1H3,(H,28,30,32)
• InChIKey: ZICOTXVFCMVHJM-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 153.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The IUPAC name of N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide (CID 76630312) is N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide.

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

The canonical SMILES for N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide is COCCCS(=O)(=O)c1ccc(C(=NOCc2nccs2)C(=O)Nc2nc3ccc(OC4CNC4)nc3s2)cc1.

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

The InChIKey is ZICOTXVFCMVHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O6S3/c1-35-10-2-12-40(33,34)18-5-3-16(4-6-18)22(31-36-15-21-27-9-11-38-21)23(32)30-25-28-19-7-8-20(29-24(19)39-25)37-17-13-26-14-17/h3-9,11,17,26H,2,10,12-15H2,1H3,(H,28,30,32).

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

N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide has a molecular weight of 602.72 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide is sourced from PubChem (CID 76630312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).