1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate

C56H67Cl2N13O6 — CID 159958782

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate (PubChem CID 159958782) has the molecular formula C56H67Cl2N13O6 and a molecular weight of 1089.14 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
• PubChem CID: 159958782
• Molecular Formula: C56H67Cl2N13O6
• Molecular Weight: 1089.14 g/mol
• Exact Mass: 1087.47
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
• SMILES: C1CCOC1.CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4ccc(Cl)nc43)cc2)no1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.Nc1ccc(-n2cnc3ccc(Cl)nc32)cc1
• InChI: InChI=1S/C20H19ClN6O2.C14H16N2O3.C12H9ClN4.C6H15N.C4H8O/c1-20(2,3)15-10-17(26-29-15)25-19(28)23-12-4-6-13(7-5-12)27-11-22-14-8-9-16(21)24-18(14)27;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;13-11-6-5-10-12(16-11)17(7-15-10)9-3-1-8(14)2-4-9;1-4-7(5-2)6-3;1-2-4-5-3-1/h4-11H,1-3H3,(H2,23,25,26,28);4-9H,1-3H3,(H,15,16,17);1-7H,14H2;4-6H2,1-3H3;1-4H2
• InChIKey: ODAZLERTDSWUFP-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 231.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.14
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate (CID 159958782) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate is C1CCOC1.CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4ccc(Cl)nc43)cc2)no1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.Nc1ccc(-n2cnc3ccc(Cl)nc32)cc1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?

The InChIKey is ODAZLERTDSWUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2.C14H16N2O3.C12H9ClN4.C6H15N.C4H8O/c1-20(2,3)15-10-17(26-29-15)25-19(28)23-12-4-6-13(7-5-12)27-11-22-14-8-9-16(21)24-18(14)27;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;13-11-6-5-10-12(16-11)17(7-15-10)9-3-1-8(14)2-4-9;1-4-7(5-2)6-3;1-2-4-5-3-1/h4-11H,1-3H3,(H2,23,25,26,28);4-9H,1-3H3,(H,15,16,17);1-7H,14H2;4-6H2,1-3H3;1-4H2.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate has a molecular weight of 1089.14 g/mol, XLogP of 13.39, 9 rotatable bonds, 4 hydrogen bond donors, and 16 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[4,5-b]pyridin-3-yl)phenyl]urea;4-(5-chloroimidazo[4,5-b]pyridin-3-yl)aniline;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate is sourced from PubChem (CID 159958782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).