1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C29H34N6O4S — CID 163429226

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 163429226) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[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-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• PubChem CID: 163429226
• Molecular Formula: C29H34N6O4S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)SC3CC(OCCN5CCOCC5)=CC=C34)cc2)no1
• InChI: InChI=1S/C29H34N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,17-18,24H,10-16H2,1-3H3,(H2,30,32,33,36)
• InChIKey: APBANVBXUVOOHV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 106.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[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-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 163429226) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[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-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[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-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)SC3CC(OCCN5CCOCC5)=CC=C34)cc2)no1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The InChIKey is APBANVBXUVOOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,17-18,24H,10-16H2,1-3H3,(H2,30,32,33,36).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 562.70 g/mol, XLogP of 5.43, 7 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-(2-morpholin-4-ylethoxy)-4a,5-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 163429226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).