2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide

C25H36N8O3S — CID 166335782

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide (PubChem CID 166335782) has the molecular formula C25H36N8O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide.

Molecular Properties

• Compound Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide
• PubChem CID: 166335782
• Molecular Formula: C25H36N8O3S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.26
• IUPAC Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide
• SMILES: CCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CC(n2cc(CN3CCN(C)CC3)nn2)C1
• InChI: InChI=1S/C25H36N8O3S/c1-4-17(2)23(27-24-21-7-5-6-8-22(21)37(35,36)29-24)25(34)26-18-13-20(14-18)33-16-19(28-30-33)15-32-11-9-31(3)10-12-32/h5-8,16-18,20,23H,4,9-15H2,1-3H3,(H,26,34)(H,27,29)
• InChIKey: QWKURZMOGLGMHK-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 124.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide?

The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide (CID 166335782) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide.

What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide?

The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide is CCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CC(n2cc(CN3CCN(C)CC3)nn2)C1.

What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide?

The InChIKey is QWKURZMOGLGMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O3S/c1-4-17(2)23(27-24-21-7-5-6-8-22(21)37(35,36)29-24)25(34)26-18-13-20(14-18)33-16-19(28-30-33)15-32-11-9-31(3)10-12-32/h5-8,16-18,20,23H,4,9-15H2,1-3H3,(H,26,34)(H,27,29).

What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide?

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide has a molecular weight of 528.68 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[3-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]cyclobutyl]pentanamide is sourced from PubChem (CID 166335782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).