2-[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)piperazin-2-yl]-N-methylacetamide

C24H30N8O4S2 — CID 22711365

About 2-[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)piperazin-2-yl]-N-methylacetamide

2-[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)piperazin-2-yl]-N-methylacetamide (PubChem CID 22711365) has the molecular formula C24H30N8O4S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 2-[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)piperazin-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[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)piperazin-2-yl]-N-methylacetamide
• PubChem CID: 22711365
• Molecular Formula: C24H30N8O4S2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.18
• IUPAC Name: 2-[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)piperazin-2-yl]-N-methylacetamide
• SMILES: [H]/N=C(\N)c1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CC(=O)NC)C3)cc2c1
• InChI: InChI=1S/C24H30N8O4S2/c1-13-7-18-19(11-28-13)37-23(30-18)24(34)32-6-5-31(12-16(32)10-20(33)27-2)38(35,36)21-9-15-8-14(22(25)26)3-4-17(15)29-21/h3-4,8-9,13,16,28-29H,5-7,10-12H2,1-2H3,(H3,25,26)(H,27,33)
• InChIKey: NLBRTSJTTUILRR-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 177.37 Ų
• H-Bond Donors: 5
• 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	0.59
H-Bond Donors ≤ 5	5
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-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-methylacetamide?

The IUPAC name of 2-[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)piperazin-2-yl]-N-methylacetamide (CID 22711365) is 2-[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)piperazin-2-yl]-N-methylacetamide.

What is the SMILES notation for 2-[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)piperazin-2-yl]-N-methylacetamide?

The canonical SMILES for 2-[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)piperazin-2-yl]-N-methylacetamide is [H]/N=C(\N)c1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CC(=O)NC)C3)cc2c1.

What is the InChIKey of 2-[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)piperazin-2-yl]-N-methylacetamide?

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

What are the key properties of 2-[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)piperazin-2-yl]-N-methylacetamide?

2-[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)piperazin-2-yl]-N-methylacetamide has a molecular weight of 558.69 g/mol, XLogP of 0.59, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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)piperazin-2-yl]-N-methylacetamide is sourced from PubChem (CID 22711365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).