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

C22H15ClF2N6O3S — CID 166482078

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

N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide (PubChem CID 166482078) has the molecular formula C22H15ClF2N6O3S and a molecular weight of 516.92 g/mol. Its IUPAC name is N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide
• PubChem CID: 166482078
• Molecular Formula: C22H15ClF2N6O3S
• Molecular Weight: 516.92 g/mol
• Exact Mass: 516.06
• IUPAC Name: N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide
• SMILES: CNC(=O)c1nc(NC(=O)c2nsc3cc(F)ccc23)c2n1CC(=O)N[C@H]2c1cc(F)ccc1Cl
• InChI: InChI=1S/C22H15ClF2N6O3S/c1-26-22(34)20-28-19(29-21(33)17-11-4-2-10(25)7-14(11)35-30-17)18-16(27-15(32)8-31(18)20)12-6-9(24)3-5-13(12)23/h2-7,16H,8H2,1H3,(H,26,34)(H,27,32)(H,29,33)/t16-/m0/s1
• InChIKey: LABXTBWYPHWLAF-INIZCTEOSA-N
• XLogP: 3.26
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.92
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide (CID 166482078) is N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide.

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

The canonical SMILES for N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide is CNC(=O)c1nc(NC(=O)c2nsc3cc(F)ccc23)c2n1CC(=O)N[C@H]2c1cc(F)ccc1Cl.

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

The InChIKey is LABXTBWYPHWLAF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H15ClF2N6O3S/c1-26-22(34)20-28-19(29-21(33)17-11-4-2-10(25)7-14(11)35-30-17)18-16(27-15(32)8-31(18)20)12-6-9(24)3-5-13(12)23/h2-7,16H,8H2,1H3,(H,26,34)(H,27,32)(H,29,33)/t16-/m0/s1.

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

N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide has a molecular weight of 516.92 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166482078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).