6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C38H42N8O4S2 — CID 145416125

About 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 145416125) has the molecular formula C38H42N8O4S2 and a molecular weight of 738.94 g/mol. Its IUPAC name is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 145416125
• Molecular Formula: C38H42N8O4S2
• Molecular Weight: 738.94 g/mol
• Exact Mass: 738.28
• IUPAC Name: 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CSOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCn7cnc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2
• InChI: InChI=1S/C38H42N8O4S2/c1-23-25(13-40-46(23)21-37-16-35(2)15-36(3,17-37)19-38(18-35,20-37)50-51-4)24-9-10-29(42-30(24)33(48)49)44-11-12-45-22-39-31(27(45)14-44)32(47)43-34-41-26-7-5-6-8-28(26)52-34/h5-10,13,22H,11-12,14-21H2,1-4H3,(H,48,49)(H,41,43,47)
• InChIKey: YFIDDZPNRBNGBW-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 140.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.94
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 145416125) is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CSOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCn7cnc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2.

What is the InChIKey of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is YFIDDZPNRBNGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O4S2/c1-23-25(13-40-46(23)21-37-16-35(2)15-36(3,17-37)19-38(18-35,20-37)50-51-4)24-9-10-29(42-30(24)33(48)49)44-11-12-45-22-39-31(27(45)14-44)32(47)43-34-41-26-7-5-6-8-28(26)52-34/h5-10,13,22H,11-12,14-21H2,1-4H3,(H,48,49)(H,41,43,47).

What are the key properties of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 738.94 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 145416125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).