4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one

C22H28N4O3S — CID 159915395

About 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one

4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one (PubChem CID 159915395) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one
• PubChem CID: 159915395
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one
• SMILES: CC1CCc2nc(Nc3nc4cc(C(=O)CCCOCCO)ccc4n3C)sc2C1
• InChI: InChI=1S/C22H28N4O3S/c1-14-5-7-16-20(12-14)30-22(24-16)25-21-23-17-13-15(6-8-18(17)26(21)2)19(28)4-3-10-29-11-9-27/h6,8,13-14,27H,3-5,7,9-12H2,1-2H3,(H,23,24,25)
• InChIKey: SDKZCGJZSDTTOP-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one?

The IUPAC name of 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one (CID 159915395) is 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one.

What is the SMILES notation for 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one?

The canonical SMILES for 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one is CC1CCc2nc(Nc3nc4cc(C(=O)CCCOCCO)ccc4n3C)sc2C1.

What is the InChIKey of 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one?

The InChIKey is SDKZCGJZSDTTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-14-5-7-16-20(12-14)30-22(24-16)25-21-23-17-13-15(6-8-18(17)26(21)2)19(28)4-3-10-29-11-9-27/h6,8,13-14,27H,3-5,7,9-12H2,1-2H3,(H,23,24,25).

What are the key properties of 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one?

4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one has a molecular weight of 428.56 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 159915395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).