ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate

C24H29N7O5S2 — CID 22709604

About ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate

ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate (PubChem CID 22709604) has the molecular formula C24H29N7O5S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate
• PubChem CID: 22709604
• Molecular Formula: C24H29N7O5S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.17
• IUPAC Name: ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(C(=O)OCC)C3)cc2c1
• InChI: InChI=1S/C24H29N7O5S2/c1-3-36-24(33)18-12-30(38(34,35)20-10-15-9-14(21(25)26)4-5-16(15)28-20)6-7-31(18)23(32)22-29-17-8-13(2)27-11-19(17)37-22/h4-5,9-10,13,18,27-28H,3,6-8,11-12H2,1-2H3,(H3,25,26)
• InChIKey: NXVQAFKHLUCWMI-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 174.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate?

The IUPAC name of ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate (CID 22709604) is ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate.

What is the SMILES notation for ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate?

The canonical SMILES for ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate is [H]/N=C(\N)c1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(C(=O)OCC)C3)cc2c1.

What is the InChIKey of ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate?

The InChIKey is NXVQAFKHLUCWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S2/c1-3-36-24(33)18-12-30(38(34,35)20-10-15-9-14(21(25)26)4-5-16(15)28-20)6-7-31(18)23(32)22-29-17-8-13(2)27-11-19(17)37-22/h4-5,9-10,13,18,27-28H,3,6-8,11-12H2,1-2H3,(H3,25,26).

What are the key properties of ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate?

ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate is sourced from PubChem (CID 22709604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).