ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate

C27H34N8O6S2 — CID 139897795

About ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate

ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate (PubChem CID 139897795) has the molecular formula C27H34N8O6S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate
• PubChem CID: 139897795
• Molecular Formula: C27H34N8O6S2
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.20
• IUPAC Name: ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate
• SMILES: [H]/N=C(\N)c1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(CC(=O)NCC(=O)OCC)C3)cc2c1
• InChI: InChI=1S/C27H34N8O6S2/c1-3-41-24(37)13-30-22(36)12-18-14-34(43(39,40)23-11-17-10-16(25(28)29)4-5-19(17)31-23)8-9-35(18)27(38)26-32-20-6-7-33(2)15-21(20)42-26/h4-5,10-11,18,31H,3,6-9,12-15H2,1-2H3,(H3,28,29)(H,30,36)
• InChIKey: PXQGZOIGIXBGIU-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 194.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate (CID 139897795) is ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate is [H]/N=C(\N)c1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(CC(=O)NCC(=O)OCC)C3)cc2c1.

What is the InChIKey of ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate?

The InChIKey is PXQGZOIGIXBGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O6S2/c1-3-41-24(37)13-30-22(36)12-18-14-34(43(39,40)23-11-17-10-16(25(28)29)4-5-19(17)31-23)8-9-35(18)27(38)26-32-20-6-7-33(2)15-21(20)42-26/h4-5,10-11,18,31H,3,6-9,12-15H2,1-2H3,(H3,28,29)(H,30,36).

What are the key properties of ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate?

ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate has a molecular weight of 630.75 g/mol, XLogP of 0.48, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 139897795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).