1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride

C28H31ClN6O3S — CID 66592971

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride (PubChem CID 66592971) has the molecular formula C28H31ClN6O3S and a molecular weight of 567.12 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(morpholin-4-ylmethyl)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-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
• PubChem CID: 66592971
• Molecular Formula: C28H31ClN6O3S
• Molecular Weight: 567.12 g/mol
• Exact Mass: 566.19
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CN5CCOCC5)ccc34)cc2)no1.Cl
• InChI: InChI=1S/C28H30N6O3S.ClH/c1-28(2,3)24-15-25(32-37-24)31-26(35)29-20-7-5-19(6-8-20)21-17-34-22-9-4-18(14-23(22)38-27(34)30-21)16-33-10-12-36-13-11-33;/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,29,31,32,35);1H
• InChIKey: NMWWSWUCOXSDFV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 96.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.12
LogP ≤ 5	6.40
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-[6-(morpholin-4-ylmethyl)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-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride (CID 66592971) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(morpholin-4-ylmethyl)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-[6-(morpholin-4-ylmethyl)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-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CN5CCOCC5)ccc34)cc2)no1.Cl.

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

The InChIKey is NMWWSWUCOXSDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S.ClH/c1-28(2,3)24-15-25(32-37-24)31-26(35)29-20-7-5-19(6-8-20)21-17-34-22-9-4-18(14-23(22)38-27(34)30-21)16-33-10-12-36-13-11-33;/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,29,31,32,35);1H.

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride has a molecular weight of 567.12 g/mol, XLogP of 6.40, 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-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 66592971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).