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

C28H30N6O3S — CID 66592910

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3ccc(CN5CCOCC5)cc34)cc2)no1
InChIInChI=1S/C28H30N6O3S/c1-28(2,3)24-15-25(32-37-24)31-26(35)29-20-7-5-19(6-8-20)21-17-34-22-14-18(16-33-10-12-36-13-11-33)4-9-23(22)38-27(34)30-21/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,29,31,32,35)
InChIKeyMDKVJGQVOBRXSE-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.98
Rot. Bonds5

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 66592910) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(morpholin-4-ylmethyl)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-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID66592910
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3ccc(CN5CCOCC5)cc34)cc2)no1
InChIInChI=1S/C28H30N6O3S/c1-28(2,3)24-15-25(32-37-24)31-26(35)29-20-7-5-19(6-8-20)21-17-34-22-14-18(16-33-10-12-36-13-11-33)4-9-23(22)38-27(34)30-21/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,29,31,32,35)
InChIKeyMDKVJGQVOBRXSE-UHFFFAOYSA-N
XLogP5.98
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(morpholin-4-ylmethyl)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-[7-(morpholin-4-ylmethyl)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-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 66592910) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(morpholin-4-ylmethyl)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-[7-(morpholin-4-ylmethyl)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-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3ccc(CN5CCOCC5)cc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is MDKVJGQVOBRXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-28(2,3)24-15-25(32-37-24)31-26(35)29-20-7-5-19(6-8-20)21-17-34-22-14-18(16-33-10-12-36-13-11-33)4-9-23(22)38-27(34)30-21/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,29,31,32,35).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 530.65 g/mol, XLogP of 5.98, 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-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 66592910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).