N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide

C26H20ClFN8O3S — CID 166482167

About N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide

N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 166482167) has the molecular formula C26H20ClFN8O3S and a molecular weight of 579.02 g/mol. Its IUPAC name is N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
• PubChem CID: 166482167
• Molecular Formula: C26H20ClFN8O3S
• Molecular Weight: 579.02 g/mol
• Exact Mass: 578.11
• IUPAC Name: N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
• SMILES: Cn1cc(CNC(=O)c2nc(NC(=O)c3nsc4ccccc34)c3n2CC(=O)NC3c2cc(F)ccc2Cl)cn1
• InChI: InChI=1S/C26H20ClFN8O3S/c1-35-11-13(10-30-35)9-29-26(39)24-32-23(33-25(38)21-15-4-2-3-5-18(15)40-34-21)22-20(31-19(37)12-36(22)24)16-8-14(28)6-7-17(16)27/h2-8,10-11,20H,9,12H2,1H3,(H,29,39)(H,31,37)(H,33,38)
• InChIKey: NUHQTJHUWSLARM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 135.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.02
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide?

The IUPAC name of N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide (CID 166482167) is N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide.

What is the SMILES notation for N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide?

The canonical SMILES for N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide is Cn1cc(CNC(=O)c2nc(NC(=O)c3nsc4ccccc34)c3n2CC(=O)NC3c2cc(F)ccc2Cl)cn1.

What is the InChIKey of N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide?

The InChIKey is NUHQTJHUWSLARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN8O3S/c1-35-11-13(10-30-35)9-29-26(39)24-32-23(33-25(38)21-15-4-2-3-5-18(15)40-34-21)22-20(31-19(37)12-36(22)24)16-8-14(28)6-7-17(16)27/h2-8,10-11,20H,9,12H2,1H3,(H,29,39)(H,31,37)(H,33,38).

What are the key properties of N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide?

N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 579.02 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166482167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).