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

C28H21ClFN7O3S — CID 166482338

About N-[8-(2-chloro-5-fluorophenyl)-3-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 166482338) has the molecular formula C28H21ClFN7O3S and a molecular weight of 590.04 g/mol. Its IUPAC name is N-[8-(2-chloro-5-fluorophenyl)-3-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
• PubChem CID: 166482338
• Molecular Formula: C28H21ClFN7O3S
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.11
• IUPAC Name: N-[8-(2-chloro-5-fluorophenyl)-3-[(6-methyl-3-pyridinyl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2nc(NC(=O)c3nsc4ccccc34)c3n2CC(=O)NC3c2cc(F)ccc2Cl)cn1
• InChI: InChI=1S/C28H21ClFN7O3S/c1-14-6-7-15(11-31-14)12-32-28(40)26-34-25(35-27(39)23-17-4-2-3-5-20(17)41-36-23)24-22(33-21(38)13-37(24)26)18-10-16(30)8-9-19(18)29/h2-11,22H,12-13H2,1H3,(H,32,40)(H,33,38)(H,35,39)
• InChIKey: HSFOENCDVBPJNG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 130.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.04
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[8-(2-chloro-5-fluorophenyl)-3-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide (CID 166482338) is N-[8-(2-chloro-5-fluorophenyl)-3-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide is Cc1ccc(CNC(=O)c2nc(NC(=O)c3nsc4ccccc34)c3n2CC(=O)NC3c2cc(F)ccc2Cl)cn1.

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

The InChIKey is HSFOENCDVBPJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN7O3S/c1-14-6-7-15(11-31-14)12-32-28(40)26-34-25(35-27(39)23-17-4-2-3-5-20(17)41-36-23)24-22(33-21(38)13-37(24)26)18-10-16(30)8-9-19(18)29/h2-11,22H,12-13H2,1H3,(H,32,40)(H,33,38)(H,35,39).

What are the key properties of N-[8-(2-chloro-5-fluorophenyl)-3-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 590.04 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(2-chloro-5-fluorophenyl)-3-[(6-methyl-3-pyridinyl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166482338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).