6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C43H49N7O8S2 — CID 122700715

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

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 122700715) has the molecular formula C43H49N7O8S2 and a molecular weight of 856.04 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 122700715
• Molecular Formula: C43H49N7O8S2
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.31
• IUPAC Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNCCS(=O)(=O)O)(C3)C2
• InChI: InChI=1S/C43H49N7O8S2/c1-27-30(19-45-50(27)26-42-21-40(2)20-41(3,22-42)24-43(23-40,25-42)58-15-12-44-13-17-60(54,55)56)29-9-10-31(46-36(29)37(51)52)28-8-11-34-33(18-28)49(14-16-57-34)39(53)48-38-47-32-6-4-5-7-35(32)59-38/h4-11,18-19,44H,12-17,20-26H2,1-3H3,(H,51,52)(H,47,48,53)(H,54,55,56)
• InChIKey: JXTXBSVIVQTLTQ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 198.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 122700715) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNCCS(=O)(=O)O)(C3)C2.

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

The InChIKey is JXTXBSVIVQTLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N7O8S2/c1-27-30(19-45-50(27)26-42-21-40(2)20-41(3,22-42)24-43(23-40,25-42)58-15-12-44-13-17-60(54,55)56)29-9-10-31(46-36(29)37(51)52)28-8-11-34-33(18-28)49(14-16-57-34)39(53)48-38-47-32-6-4-5-7-35(32)59-38/h4-11,18-19,44H,12-17,20-26H2,1-3H3,(H,51,52)(H,47,48,53)(H,54,55,56).

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

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 856.04 g/mol, XLogP of 7.27, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122700715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).