1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea

C31H41N5O3 — CID 139417942

About 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea

1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea (PubChem CID 139417942) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea
• PubChem CID: 139417942
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea
• SMILES: CN(C)C1CCN(CCOc2ccc(C#Cc3ccc(NC(=O)NC4=NOC(C(C)(C)C)C4)cc3)cc2)CC1
• InChI: InChI=1S/C31H41N5O3/c1-31(2,3)28-22-29(34-39-28)33-30(37)32-25-12-8-23(9-13-25)6-7-24-10-14-27(15-11-24)38-21-20-36-18-16-26(17-19-36)35(4)5/h8-15,26,28H,16-22H2,1-5H3,(H2,32,33,34,37)
• InChIKey: DYIIZOOOQLZCMY-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea (CID 139417942) is 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea is CN(C)C1CCN(CCOc2ccc(C#Cc3ccc(NC(=O)NC4=NOC(C(C)(C)C)C4)cc3)cc2)CC1.

What is the InChIKey of 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea?

The InChIKey is DYIIZOOOQLZCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-31(2,3)28-22-29(34-39-28)33-30(37)32-25-12-8-23(9-13-25)6-7-24-10-14-27(15-11-24)38-21-20-36-18-16-26(17-19-36)35(4)5/h8-15,26,28H,16-22H2,1-5H3,(H2,32,33,34,37).

What are the key properties of 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea?

1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea has a molecular weight of 531.70 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea is sourced from PubChem (CID 139417942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).