4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid

C24H26N6O5S2 — CID 22710863

About 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid

4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid (PubChem CID 22710863) has the molecular formula C24H26N6O5S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
• PubChem CID: 22710863
• Molecular Formula: C24H26N6O5S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.14
• IUPAC Name: 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(C(=O)O)C3)ccc2c1
• InChI: InChI=1S/C24H26N6O5S2/c1-13-8-18-20(11-27-13)36-22(28-18)23(31)30-7-6-29(12-19(30)24(32)33)37(34,35)17-5-4-14-9-16(21(25)26)3-2-15(14)10-17/h2-5,9-10,13,19,27H,6-8,11-12H2,1H3,(H3,25,26)(H,32,33)
• InChIKey: CCHMHOOHODSAMH-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 169.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid?

The IUPAC name of 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid (CID 22710863) is 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid.

What is the SMILES notation for 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid?

The canonical SMILES for 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid is [H]/N=C(\N)c1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(C(=O)O)C3)ccc2c1.

What is the InChIKey of 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid?

The InChIKey is CCHMHOOHODSAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5S2/c1-13-8-18-20(11-27-13)36-22(28-18)23(31)30-7-6-29(12-19(30)24(32)33)37(34,35)17-5-4-14-9-16(21(25)26)3-2-15(14)10-17/h2-5,9-10,13,19,27H,6-8,11-12H2,1H3,(H3,25,26)(H,32,33).

What are the key properties of 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid?

4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid has a molecular weight of 542.64 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 22710863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).