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

C24H26N6O6S2 — CID 22711384

About 4-[6-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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 22711384) has the molecular formula C24H26N6O6S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[6-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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: 22711384
• Molecular Formula: C24H26N6O6S2
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.14
• IUPAC Name: 4-[6-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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: CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(/C(N)=N/O)ccc5c4)CC3C(=O)O)sc2CN1
• InChI: InChI=1S/C24H26N6O6S2/c1-13-8-18-20(11-26-13)37-22(27-18)23(31)30-7-6-29(12-19(30)24(32)33)38(35,36)17-5-4-14-9-16(21(25)28-34)3-2-15(14)10-17/h2-5,9-10,13,19,26,34H,6-8,11-12H2,1H3,(H2,25,28)(H,32,33)
• InChIKey: ZZJUTDDKBQVLJN-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 178.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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 22711384) is 4-[6-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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 CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(/C(N)=N/O)ccc5c4)CC3C(=O)O)sc2CN1.

What is the InChIKey of 4-[6-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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 ZZJUTDDKBQVLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O6S2/c1-13-8-18-20(11-26-13)37-22(27-18)23(31)30-7-6-29(12-19(30)24(32)33)38(35,36)17-5-4-14-9-16(21(25)28-34)3-2-15(14)10-17/h2-5,9-10,13,19,26,34H,6-8,11-12H2,1H3,(H2,25,28)(H,32,33).

What are the key properties of 4-[6-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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 558.64 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-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 22711384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).