1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride

C31H38ClN7O2S — CID 66592736

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride (PubChem CID 66592736) has the molecular formula C31H38ClN7O2S and a molecular weight of 608.21 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
• PubChem CID: 66592736
• Molecular Formula: C31H38ClN7O2S
• Molecular Weight: 608.21 g/mol
• Exact Mass: 607.25
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
• SMILES: CCN1CCN(CCc2ccc3sc4nc(-c5ccc(NC(=O)Nc6cc(C(C)(C)C)on6)cc5)cn4c3c2)CC1.Cl
• InChI: InChI=1S/C31H37N7O2S.ClH/c1-5-36-14-16-37(17-15-36)13-12-21-6-11-26-25(18-21)38-20-24(33-30(38)41-26)22-7-9-23(10-8-22)32-29(39)34-28-19-27(40-35-28)31(2,3)4;/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,34,35,39);1H
• InChIKey: UZBWZBIYQLLMOP-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 90.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.21
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride (CID 66592736) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride is CCN1CCN(CCc2ccc3sc4nc(-c5ccc(NC(=O)Nc6cc(C(C)(C)C)on6)cc5)cn4c3c2)CC1.Cl.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?

The InChIKey is UZBWZBIYQLLMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2S.ClH/c1-5-36-14-16-37(17-15-36)13-12-21-6-11-26-25(18-21)38-20-24(33-30(38)41-26)22-7-9-23(10-8-22)32-29(39)34-28-19-27(40-35-28)31(2,3)4;/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,34,35,39);1H.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride has a molecular weight of 608.21 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 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-[7-[2-(4-ethylpiperazin-1-yl)ethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 66592736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).