N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine

C26H21ClFN7O4S — CID 166482789

About N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine

N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine (PubChem CID 166482789) has the molecular formula C26H21ClFN7O4S and a molecular weight of 582.02 g/mol. Its IUPAC name is N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine.

Molecular Properties

• Compound Name: N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine
• PubChem CID: 166482789
• Molecular Formula: C26H21ClFN7O4S
• Molecular Weight: 582.02 g/mol
• Exact Mass: 581.10
• IUPAC Name: N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine
• SMILES: CNCc1ncco1.O=Cc1nc(NC(=O)c2nsc3ccccc23)c2n1CC(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C21H13ClFN5O3S.C5H8N2O/c22-13-6-5-10(23)7-12(13)17-19-20(24-15(9-29)28(19)8-16(30)25-17)26-21(31)18-11-3-1-2-4-14(11)32-27-18;1-6-4-5-7-2-3-8-5/h1-7,9,17H,8H2,(H,25,30)(H,26,31);2-3,6H,4H2,1H3
• InChIKey: ZSZZITYSOJFBGH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 144.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.02
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine?

The IUPAC name of N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine (CID 166482789) is N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine.

What is the SMILES notation for N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine?

The canonical SMILES for N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine is CNCc1ncco1.O=Cc1nc(NC(=O)c2nsc3ccccc23)c2n1CC(=O)NC2c1cc(F)ccc1Cl.

What is the InChIKey of N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine?

The InChIKey is ZSZZITYSOJFBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O3S.C5H8N2O/c22-13-6-5-10(23)7-12(13)17-19-20(24-15(9-29)28(19)8-16(30)25-17)26-21(31)18-11-3-1-2-4-14(11)32-27-18;1-6-4-5-7-2-3-8-5/h1-7,9,17H,8H2,(H,25,30)(H,26,31);2-3,6H,4H2,1H3.

What are the key properties of N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine?

N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine has a molecular weight of 582.02 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine is sourced from PubChem (CID 166482789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).