1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C42H47N7O9S — CID 167096994

About 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 167096994) has the molecular formula C42H47N7O9S and a molecular weight of 825.94 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 167096994
• Molecular Formula: C42H47N7O9S
• Molecular Weight: 825.94 g/mol
• Exact Mass: 825.32
• IUPAC Name: 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)cc(OCCOCCOCc2noc(=O)[nH]2)c1
• InChI: InChI=1S/C42H47N7O9S/c1-42(2,3)26-19-34(39(53-5)35(20-26)49-59-6)46-40(50)45-33-11-12-36(32-10-8-7-9-31(32)33)57-28-13-14-43-37(24-28)44-27-21-29(52-4)23-30(22-27)56-18-17-54-15-16-55-25-38-47-41(51)58-48-38/h7-14,19-24,49H,15-18,25H2,1-6H3,(H,43,44)(H2,45,46,50)(H,47,48,51)
• InChIKey: LMPIKNHJCJFFJM-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 192.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.94
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 167096994) is 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)cc(OCCOCCOCc2noc(=O)[nH]2)c1.

What is the InChIKey of 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is LMPIKNHJCJFFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O9S/c1-42(2,3)26-19-34(39(53-5)35(20-26)49-59-6)46-40(50)45-33-11-12-36(32-10-8-7-9-31(32)33)57-28-13-14-43-37(24-28)44-27-21-29(52-4)23-30(22-27)56-18-17-54-15-16-55-25-38-47-41(51)58-48-38/h7-14,19-24,49H,15-18,25H2,1-6H3,(H,43,44)(H2,45,46,50)(H,47,48,51).

What are the key properties of 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 825.94 g/mol, XLogP of 8.71, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 167096994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).