1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea

C21H20ClN5O2 — CID 122182082

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(Cl)cccc4n3)cc2)no1
InChIInChI=1S/C21H20ClN5O2/c1-21(2,3)16-11-18(26-29-16)25-20(28)23-14-9-7-13(8-10-14)15-12-27-17(22)5-4-6-19(27)24-15/h4-12H,1-3H3,(H2,23,25,26,28)
InChIKeyBYAHAUUZDPJGSS-UHFFFAOYSA-N
MW409.88 g/mol
LogP5.58
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea (PubChem CID 122182082) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea
PubChem CID122182082
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(Cl)cccc4n3)cc2)no1
InChIInChI=1S/C21H20ClN5O2/c1-21(2,3)16-11-18(26-29-16)25-20(28)23-14-9-7-13(8-10-14)15-12-27-17(22)5-4-6-19(27)24-15/h4-12H,1-3H3,(H2,23,25,26,28)
InChIKeyBYAHAUUZDPJGSS-UHFFFAOYSA-N
XLogP5.58
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.88
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea (CID 122182082) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(Cl)cccc4n3)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea?
The InChIKey is BYAHAUUZDPJGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-21(2,3)16-11-18(26-29-16)25-20(28)23-14-9-7-13(8-10-14)15-12-27-17(22)5-4-6-19(27)24-15/h4-12H,1-3H3,(H2,23,25,26,28).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea has a molecular weight of 409.88 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]urea is sourced from PubChem (CID 122182082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).