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

C29H32N6O4S — CID 162651627

IUPAC1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)sc2nc(-c4ccc(OCCN5CCOCC5)cc4)cn23)on1
InChIInChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(39-33-25)32-27(36)30-20-6-9-23-24(16-20)40-28-31-22(18-35(23)28)19-4-7-21(8-5-19)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,36)
InChIKeyHZGCJNAPGVXKIZ-UHFFFAOYSA-N
MW560.68 g/mol
LogP5.86
Rot. Bonds7

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

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea (PubChem CID 162651627) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea
PubChem CID162651627
Molecular FormulaC29H32N6O4S
Molecular Weight560.68 g/mol
Exact Mass560.22
IUPAC Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)sc2nc(-c4ccc(OCCN5CCOCC5)cc4)cn23)on1
InChIInChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(39-33-25)32-27(36)30-20-6-9-23-24(16-20)40-28-31-22(18-35(23)28)19-4-7-21(8-5-19)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,36)
InChIKeyHZGCJNAPGVXKIZ-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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea (CID 162651627) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)sc2nc(-c4ccc(OCCN5CCOCC5)cc4)cn23)on1.
What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea?
The InChIKey is HZGCJNAPGVXKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(39-33-25)32-27(36)30-20-6-9-23-24(16-20)40-28-31-22(18-35(23)28)19-4-7-21(8-5-19)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,36).
What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea?
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]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-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]urea is sourced from PubChem (CID 162651627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).