1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea

C29H33FN4O4 — CID 118665886

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)c(F)c3)cc2)no1
InChIInChI=1S/C29H33FN4O4/c1-29(2,3)26-20-27(33-38-26)32-28(35)31-23-10-7-21(8-11-23)5-6-22-9-12-25(24(30)19-22)37-16-4-13-34-14-17-36-18-15-34/h7-12,19-20H,4,13-18H2,1-3H3,(H2,31,32,33,35)
InChIKeyYXQGJGKFASWRSC-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.26
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea (PubChem CID 118665886) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea
PubChem CID118665886
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)c(F)c3)cc2)no1
InChIInChI=1S/C29H33FN4O4/c1-29(2,3)26-20-27(33-38-26)32-28(35)31-23-10-7-21(8-11-23)5-6-22-9-12-25(24(30)19-22)37-16-4-13-34-14-17-36-18-15-34/h7-12,19-20H,4,13-18H2,1-3H3,(H2,31,32,33,35)
InChIKeyYXQGJGKFASWRSC-UHFFFAOYSA-N
XLogP5.26
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
CID 118669368
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea
CID 129060843
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
CID 118665905
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea
CID 51029973
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane
CID 144997954
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(Z)-3-methanimidoyl-4-[4-(3-morpholin-4-ylpropoxy)-1H-pyrrol-2-yl]but-3-en-1-ynyl]phenyl]urea;ethane
CID 144998041
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea
CID 139418012
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]urea
CID 118669372
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-iodo-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]phenyl]urea
CID 139417936
2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide
CID 159434390
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-2-oxoethyl]phenyl]urea
CID 146729675
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-prop-1-ynylphenyl)urea
CID 118669274

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea (CID 118665886) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)c(F)c3)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea?
The InChIKey is YXQGJGKFASWRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-29(2,3)26-20-27(33-38-26)32-28(35)31-23-10-7-21(8-11-23)5-6-22-9-12-25(24(30)19-22)37-16-4-13-34-14-17-36-18-15-34/h7-12,19-20H,4,13-18H2,1-3H3,(H2,31,32,33,35).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea has a molecular weight of 520.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea is sourced from PubChem (CID 118665886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).