2-[4-[(6-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]-N-methylacetamide

C24H30N8O4S2 — CID 139897609

About 2-[4-[(6-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]-N-methylacetamide

2-[4-[(6-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]-N-methylacetamide (PubChem CID 139897609) has the molecular formula C24H30N8O4S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 2-[4-[(6-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]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-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]-N-methylacetamide
• PubChem CID: 139897609
• Molecular Formula: C24H30N8O4S2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.18
• IUPAC Name: 2-[4-[(6-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]-N-methylacetamide
• SMILES: [H]/N=C(\N)c1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(CC(=O)NC)C3)[nH]c2c1
• InChI: InChI=1S/C24H30N8O4S2/c1-27-20(33)11-16-12-31(38(35,36)21-10-14-3-4-15(22(25)26)9-18(14)28-21)7-8-32(16)24(34)23-29-17-5-6-30(2)13-19(17)37-23/h3-4,9-10,16,28H,5-8,11-13H2,1-2H3,(H3,25,26)(H,27,33)
• InChIKey: GMCBIXJGMFITSA-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 168.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	0.55
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 2-[4-[(6-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]-N-methylacetamide?

The IUPAC name of 2-[4-[(6-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]-N-methylacetamide (CID 139897609) is 2-[4-[(6-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]-N-methylacetamide.

What is the SMILES notation for 2-[4-[(6-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]-N-methylacetamide?

The canonical SMILES for 2-[4-[(6-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]-N-methylacetamide is [H]/N=C(\N)c1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(CC(=O)NC)C3)[nH]c2c1.

What is the InChIKey of 2-[4-[(6-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]-N-methylacetamide?

The InChIKey is GMCBIXJGMFITSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O4S2/c1-27-20(33)11-16-12-31(38(35,36)21-10-14-3-4-15(22(25)26)9-18(14)28-21)7-8-32(16)24(34)23-29-17-5-6-30(2)13-19(17)37-23/h3-4,9-10,16,28H,5-8,11-13H2,1-2H3,(H3,25,26)(H,27,33).

What are the key properties of 2-[4-[(6-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]-N-methylacetamide?

2-[4-[(6-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]-N-methylacetamide has a molecular weight of 558.69 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-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]-N-methylacetamide is sourced from PubChem (CID 139897609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).