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

C30H32N6O4S — CID 24889390

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-yl-3-oxopropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)N5CCOCC5)ccc34)cc2)no1
InChIInChI=1S/C30H32N6O4S/c1-30(2,3)25-17-26(34-40-25)33-28(38)31-21-8-6-20(7-9-21)22-18-36-23-10-4-19(16-24(23)41-29(36)32-22)5-11-27(37)35-12-14-39-15-13-35/h4,6-10,16-18H,5,11-15H2,1-3H3,(H2,31,33,34,38)
InChIKeyYARPTJZYFILFOJ-UHFFFAOYSA-N
MW572.69 g/mol
LogP5.94
Rot. Bonds6

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-yl-3-oxopropyl)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-yl-3-oxopropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 24889390) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-yl-3-oxopropyl)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-yl-3-oxopropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID24889390
Molecular FormulaC30H32N6O4S
Molecular Weight572.69 g/mol
Exact Mass572.22
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-yl-3-oxopropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)N5CCOCC5)ccc34)cc2)no1
InChIInChI=1S/C30H32N6O4S/c1-30(2,3)25-17-26(34-40-25)33-28(38)31-21-8-6-20(7-9-21)22-18-36-23-10-4-19(16-24(23)41-29(36)32-22)5-11-27(37)35-12-14-39-15-13-35/h4,6-10,16-18H,5,11-15H2,1-3H3,(H2,31,33,34,38)
InChIKeyYARPTJZYFILFOJ-UHFFFAOYSA-N
XLogP5.94
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-yl-3-oxopropyl)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-yl-3-oxopropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 24889390) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-yl-3-oxopropyl)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-yl-3-oxopropyl)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-yl-3-oxopropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)N5CCOCC5)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-yl-3-oxopropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is YARPTJZYFILFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-30(2,3)25-17-26(34-40-25)33-28(38)31-21-8-6-20(7-9-21)22-18-36-23-10-4-19(16-24(23)41-29(36)32-22)5-11-27(37)35-12-14-39-15-13-35/h4,6-10,16-18H,5,11-15H2,1-3H3,(H2,31,33,34,38).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-yl-3-oxopropyl)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-yl-3-oxopropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 572.69 g/mol, XLogP of 5.94, 6 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-yl-3-oxopropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 24889390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).