1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C29H34N6O4S — CID 70835429

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)=CC(OCCN3CCOCC3)CC=5)cc2)no1
InChIInChI=1S/C29H34N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-7,9,16-18,21H,8,10-15H2,1-3H3,(H2,30,32,33,36)
InChIKeyHNPSPBSRJQUJMF-UHFFFAOYSA-N
MW562.70 g/mol
LogP3.67
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 70835429) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[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-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID70835429
Molecular FormulaC29H34N6O4S
Molecular Weight562.70 g/mol
Exact Mass562.24
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)=CC(OCCN3CCOCC3)CC=5)cc2)no1
InChIInChI=1S/C29H34N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-7,9,16-18,21H,8,10-15H2,1-3H3,(H2,30,32,33,36)
InChIKeyHNPSPBSRJQUJMF-UHFFFAOYSA-N
XLogP3.67
TPSA106.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[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-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[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-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 70835429) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[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-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[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-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)=CC(OCCN3CCOCC3)CC=5)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is HNPSPBSRJQUJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-7,9,16-18,21H,8,10-15H2,1-3H3,(H2,30,32,33,36).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 562.70 g/mol, XLogP of 3.67, 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-[6-(2-morpholin-4-ylethoxy)-6,7-dihydroimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 70835429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).