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

C30H33N7O3S — CID 24890400

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCCN1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C30H33N7O3S/c1-5-35-12-14-36(15-13-35)27(38)20-8-11-23-24(16-20)41-29-32-22(18-37(23)29)19-6-9-21(10-7-19)31-28(39)33-26-17-25(40-34-26)30(2,3)4/h6-11,16-18H,5,12-15H2,1-4H3,(H2,31,33,34,39)
InChIKeyDBKDTFRIQHKADF-UHFFFAOYSA-N
MW571.71 g/mol
LogP5.92
Rot. Bonds5

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 24890400) has the molecular formula C30H33N7O3S and a molecular weight of 571.71 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-ethylpiperazine-1-carbonyl)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-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID24890400
Molecular FormulaC30H33N7O3S
Molecular Weight571.71 g/mol
Exact Mass571.24
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCCN1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C30H33N7O3S/c1-5-35-12-14-36(15-13-35)27(38)20-8-11-23-24(16-20)41-29-32-22(18-37(23)29)19-6-9-21(10-7-19)31-28(39)33-26-17-25(40-34-26)30(2,3)4/h6-11,16-18H,5,12-15H2,1-4H3,(H2,31,33,34,39)
InChIKeyDBKDTFRIQHKADF-UHFFFAOYSA-N
XLogP5.92
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 55.92
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-(4-ethylpiperazine-1-carbonyl)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-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 24890400) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-ethylpiperazine-1-carbonyl)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-(4-ethylpiperazine-1-carbonyl)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-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CCN1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is DBKDTFRIQHKADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-5-35-12-14-36(15-13-35)27(38)20-8-11-23-24(16-20)41-29-32-22(18-37(23)29)19-6-9-21(10-7-19)31-28(39)33-26-17-25(40-34-26)30(2,3)4/h6-11,16-18H,5,12-15H2,1-4H3,(H2,31,33,34,39).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 571.71 g/mol, XLogP of 5.92, 5 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-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 24890400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).