1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(2-morpholin-4-yl-2-oxoethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C29H30N6O4S — CID 66592932

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(2-morpholin-4-yl-2-oxoethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(2-morpholin-4-yl-2-oxoethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 66592932) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(2-morpholin-4-yl-2-oxoethyl)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-[7-(2-morpholin-4-yl-2-oxoethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• PubChem CID: 66592932
• Molecular Formula: C29H30N6O4S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(2-morpholin-4-yl-2-oxoethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3ccc(CC(=O)N5CCOCC5)cc34)cc2)no1
• InChI: InChI=1S/C29H30N6O4S/c1-29(2,3)24-16-25(33-39-24)32-27(37)30-20-7-5-19(6-8-20)21-17-35-22-14-18(4-9-23(22)40-28(35)31-21)15-26(36)34-10-12-38-13-11-34/h4-9,14,16-17H,10-13,15H2,1-3H3,(H2,30,32,33,37)
• InChIKey: UMJMIEXGNHGHPP-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 114.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.55
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-morpholin-4-yl-2-oxoethyl)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-[7-(2-morpholin-4-yl-2-oxoethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 66592932) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(2-morpholin-4-yl-2-oxoethyl)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-[7-(2-morpholin-4-yl-2-oxoethyl)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-[7-(2-morpholin-4-yl-2-oxoethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3ccc(CC(=O)N5CCOCC5)cc34)cc2)no1.

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

The InChIKey is UMJMIEXGNHGHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-29(2,3)24-16-25(33-39-24)32-27(37)30-20-7-5-19(6-8-20)21-17-35-22-14-18(4-9-23(22)40-28(35)31-21)15-26(36)34-10-12-38-13-11-34/h4-9,14,16-17H,10-13,15H2,1-3H3,(H2,30,32,33,37).

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(2-morpholin-4-yl-2-oxoethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 558.66 g/mol, XLogP of 5.55, 5 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-morpholin-4-yl-2-oxoethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 66592932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).