1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C31H37N7O3S — CID 24889216

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 24889216) has the molecular formula C31H37N7O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• PubChem CID: 24889216
• Molecular Formula: C31H37N7O3S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.27
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• SMILES: CN1CCN(CCCOc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
• InChI: InChI=1S/C31H37N7O3S/c1-31(2,3)27-19-28(35-41-27)34-29(39)32-22-8-6-21(7-9-22)24-20-38-25-11-10-23(18-26(25)42-30(38)33-24)40-17-5-12-37-15-13-36(4)14-16-37/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,34,35,39)
• InChIKey: DTOKHNAODOAINH-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 100.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 24889216) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CN1CCN(CCCOc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The InChIKey is DTOKHNAODOAINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3S/c1-31(2,3)27-19-28(35-41-27)34-29(39)32-22-8-6-21(7-9-22)24-20-38-25-11-10-23(18-26(25)42-30(38)33-24)40-17-5-12-37-15-13-36(4)14-16-37/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,34,35,39).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 587.75 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 24889216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).