1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C29H32N6O4S — CID 24889562

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cccc(OCCN5CCOCC5)c34)cc2)no1
InChIInChI=1S/C29H32N6O4S/c1-29(2,3)24-17-25(33-39-24)32-27(36)30-20-9-7-19(8-10-20)21-18-35-26-22(5-4-6-23(26)40-28(35)31-21)38-16-13-34-11-14-37-15-12-34/h4-10,17-18H,11-16H2,1-3H3,(H2,30,32,33,36)
InChIKeyYMPLGYCVVGOFAQ-UHFFFAOYSA-N
MW560.68 g/mol
LogP5.86
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 24889562) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID24889562
Molecular FormulaC29H32N6O4S
Molecular Weight560.68 g/mol
Exact Mass560.22
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cccc(OCCN5CCOCC5)c34)cc2)no1
InChIInChI=1S/C29H32N6O4S/c1-29(2,3)24-17-25(33-39-24)32-27(36)30-20-9-7-19(8-10-20)21-18-35-26-22(5-4-6-23(26)40-28(35)31-21)38-16-13-34-11-14-37-15-12-34/h4-10,17-18H,11-16H2,1-3H3,(H2,30,32,33,36)
InChIKeyYMPLGYCVVGOFAQ-UHFFFAOYSA-N
XLogP5.86
TPSA106.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)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-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 24889562) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)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-[8-(2-morpholin-4-ylethoxy)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-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cccc(OCCN5CCOCC5)c34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is YMPLGYCVVGOFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-29(2,3)24-17-25(33-39-24)32-27(36)30-20-9-7-19(8-10-20)21-18-35-26-22(5-4-6-23(26)40-28(35)31-21)38-16-13-34-11-14-37-15-12-34/h4-10,17-18H,11-16H2,1-3H3,(H2,30,32,33,36).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 560.68 g/mol, XLogP of 5.86, 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-[8-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 24889562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).