6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C41H40N6O4S2 — CID 145415775

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 145415775) has the molecular formula C41H40N6O4S2 and a molecular weight of 744.94 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 145415775
• Molecular Formula: C41H40N6O4S2
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.26
• IUPAC Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-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(-c6ccc7nccc(C(=O)Nc8nc9ccccc9s8)c7c6)nc5C(=O)O)c4C)(C3)C1)C2
• InChI: InChI=1S/C41H40N6O4S2/c1-24-29(16-43-47(24)23-40-18-38(2)17-39(3,19-40)21-41(20-38,22-40)51-52-4)26-10-12-30(44-34(26)36(49)50)25-9-11-31-28(15-25)27(13-14-42-31)35(48)46-37-45-32-7-5-6-8-33(32)53-37/h5-16H,17-23H2,1-4H3,(H,49,50)(H,45,46,48)
• InChIKey: MKJYTGWTGYFOKD-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 132.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 145415775) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-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-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-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(-c6ccc7nccc(C(=O)Nc8nc9ccccc9s8)c7c6)nc5C(=O)O)c4C)(C3)C1)C2.

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

The InChIKey is MKJYTGWTGYFOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N6O4S2/c1-24-29(16-43-47(24)23-40-18-38(2)17-39(3,19-40)21-41(20-38,22-40)51-52-4)26-10-12-30(44-34(26)36(49)50)25-9-11-31-28(15-25)27(13-14-42-31)35(48)46-37-45-32-7-5-6-8-33(32)53-37/h5-16H,17-23H2,1-4H3,(H,49,50)(H,45,46,48).

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

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 744.94 g/mol, XLogP of 9.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 145415775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).