N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide

C23H21Cl2N3O3S — CID 108725674

About N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide

N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 108725674) has the molecular formula C23H21Cl2N3O3S and a molecular weight of 490.41 g/mol. Its IUPAC name is N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

• Compound Name: N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide
• PubChem CID: 108725674
• Molecular Formula: C23H21Cl2N3O3S
• Molecular Weight: 490.41 g/mol
• Exact Mass: 489.07
• IUPAC Name: N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide
• SMILES: O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nc2c(s1)CN(C(=O)c1ccccc1)CC2
• InChI: InChI=1S/C23H21Cl2N3O3S/c24-16-8-9-19(17(25)13-16)31-12-4-7-21(29)27-23-26-18-10-11-28(14-20(18)32-23)22(30)15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,26,27,29)
• InChIKey: TWESGUMZIKGFCY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide?

The IUPAC name of N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide (CID 108725674) is N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide.

What is the SMILES notation for N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide?

The canonical SMILES for N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nc2c(s1)CN(C(=O)c1ccccc1)CC2.

What is the InChIKey of N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide?

The InChIKey is TWESGUMZIKGFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3S/c24-16-8-9-19(17(25)13-16)31-12-4-7-21(29)27-23-26-18-10-11-28(14-20(18)32-23)22(30)15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,26,27,29).

What are the key properties of N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide?

N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 490.41 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 108725674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).