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

C30H34N6O3S — CID 24889391

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCCN5CCOCC5)ccc34)cc2)no1
InChIInChI=1S/C30H34N6O3S/c1-30(2,3)26-18-27(34-39-26)33-28(37)31-22-9-7-21(8-10-22)23-19-36-24-11-6-20(17-25(24)40-29(36)32-23)5-4-12-35-13-15-38-16-14-35/h6-11,17-19H,4-5,12-16H2,1-3H3,(H2,31,33,34,37)
InChIKeyUMYGVIGBQXDICG-UHFFFAOYSA-N
MW558.71 g/mol
LogP6.41
Rot. Bonds7

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 24889391) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropyl)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-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID24889391
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCCN5CCOCC5)ccc34)cc2)no1
InChIInChI=1S/C30H34N6O3S/c1-30(2,3)26-18-27(34-39-26)33-28(37)31-22-9-7-21(8-10-22)23-19-36-24-11-6-20(17-25(24)40-29(36)32-23)5-4-12-35-13-15-38-16-14-35/h6-11,17-19H,4-5,12-16H2,1-3H3,(H2,31,33,34,37)
InChIKeyUMYGVIGBQXDICG-UHFFFAOYSA-N
XLogP6.41
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropyl)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-[6-(3-morpholin-4-ylpropyl)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-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 24889391) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropyl)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-[6-(3-morpholin-4-ylpropyl)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-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCCN5CCOCC5)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is UMYGVIGBQXDICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-30(2,3)26-18-27(34-39-26)33-28(37)31-22-9-7-21(8-10-22)23-19-36-24-11-6-20(17-25(24)40-29(36)32-23)5-4-12-35-13-15-38-16-14-35/h6-11,17-19H,4-5,12-16H2,1-3H3,(H2,31,33,34,37).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 558.71 g/mol, XLogP of 6.41, 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-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 24889391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).