1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one

C34H36N4O3S — CID 159500626

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one (PubChem CID 159500626) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one
• PubChem CID: 159500626
• Molecular Formula: C34H36N4O3S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one
• SMILES: CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3cn4c(n3)sc3cc(OCCN5CCCCC5)ccc34)cc2)no1
• InChI: InChI=1S/C34H36N4O3S/c1-34(2,3)32-21-27(36-41-32)20-28(39)19-25-9-7-24(8-10-25)11-12-26-23-38-30-14-13-29(22-31(30)42-33(38)35-26)40-18-17-37-15-5-4-6-16-37/h7-10,13-14,21-23H,4-6,15-20H2,1-3H3
• InChIKey: HUSJWZDSKXZSNO-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 72.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one (CID 159500626) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one is CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3cn4c(n3)sc3cc(OCCN5CCCCC5)ccc34)cc2)no1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one?

The InChIKey is HUSJWZDSKXZSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3S/c1-34(2,3)32-21-27(36-41-32)20-28(39)19-25-9-7-24(8-10-25)11-12-26-23-38-30-14-13-29(22-31(30)42-33(38)35-26)40-18-17-37-15-5-4-6-16-37/h7-10,13-14,21-23H,4-6,15-20H2,1-3H3.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one has a molecular weight of 580.75 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one is sourced from PubChem (CID 159500626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).