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

C58H73N13O6 — CID 159138092

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate (PubChem CID 159138092) has the molecular formula C58H73N13O6 and a molecular weight of 1048.31 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;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-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
• PubChem CID: 159138092
• Molecular Formula: C58H73N13O6
• Molecular Weight: 1048.31 g/mol
• Exact Mass: 1047.58
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
• SMILES: C1CCOC1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.Cc1ccc2ncn(-c3ccc(N)cc3)c2n1.Cc1ccc2ncn(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2n1
• InChI: InChI=1S/C21H22N6O2.C14H16N2O3.C13H12N4.C6H15N.C4H8O/c1-13-5-10-16-19(23-13)27(12-22-16)15-8-6-14(7-9-15)24-20(28)25-18-11-17(29-26-18)21(2,3)4;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;1-9-2-7-12-13(16-9)17(8-15-12)11-5-3-10(14)4-6-11;1-4-7(5-2)6-3;1-2-4-5-3-1/h5-12H,1-4H3,(H2,24,25,26,28);4-9H,1-3H3,(H,15,16,17);2-8H,14H2,1H3;4-6H2,1-3H3;1-4H2
• InChIKey: KHTDPKHYBQFDIG-UHFFFAOYSA-N
• XLogP: 12.70
• 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	1048.31
LogP ≤ 5	12.70
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': '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-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;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-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate (CID 159138092) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;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-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;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-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate is C1CCOC1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.Cc1ccc2ncn(-c3ccc(N)cc3)c2n1.Cc1ccc2ncn(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2n1.

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

The InChIKey is KHTDPKHYBQFDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.C14H16N2O3.C13H12N4.C6H15N.C4H8O/c1-13-5-10-16-19(23-13)27(12-22-16)15-8-6-14(7-9-15)24-20(28)25-18-11-17(29-26-18)21(2,3)4;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;1-9-2-7-12-13(16-9)17(8-15-12)11-5-3-10(14)4-6-11;1-4-7(5-2)6-3;1-2-4-5-3-1/h5-12H,1-4H3,(H2,24,25,26,28);4-9H,1-3H3,(H,15,16,17);2-8H,14H2,1H3;4-6H2,1-3H3;1-4H2.

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate has a molecular weight of 1048.31 g/mol, XLogP of 12.70, 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-methylimidazo[4,5-b]pyridin-3-yl)phenyl]urea;N,N-diethylethanamine;4-(5-methylimidazo[4,5-b]pyridin-3-yl)aniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate is sourced from PubChem (CID 159138092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).