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

C28H31FN4O4 — CID 118669368

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(F)c(OCCN4CCOCC4)c3)cc2)no1
InChIInChI=1S/C28H31FN4O4/c1-28(2,3)25-19-26(32-37-25)31-27(34)30-22-9-6-20(7-10-22)4-5-21-8-11-23(29)24(18-21)36-17-14-33-12-15-35-16-13-33/h6-11,18-19H,12-17H2,1-3H3,(H2,30,31,32,34)
InChIKeyPHESNCHSIQUVIV-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.87
Rot. Bonds6

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea (PubChem CID 118669368) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
PubChem CID118669368
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(F)c(OCCN4CCOCC4)c3)cc2)no1
InChIInChI=1S/C28H31FN4O4/c1-28(2,3)25-19-26(32-37-25)31-27(34)30-22-9-6-20(7-10-22)4-5-21-8-11-23(29)24(18-21)36-17-14-33-12-15-35-16-13-33/h6-11,18-19H,12-17H2,1-3H3,(H2,30,31,32,34)
InChIKeyPHESNCHSIQUVIV-UHFFFAOYSA-N
XLogP4.87
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-[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-[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-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-[2-iodo-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]phenyl]urea
CID 139417936
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-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea
CID 51029973
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(3-piperidin-1-ylpropoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]urea
CID 160971755
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-[(Z)-3-methanimidoyl-4-[4-(3-morpholin-4-ylpropoxy)-1H-pyrrol-2-yl]but-3-en-1-ynyl]phenyl]urea;ethane
CID 144998041

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea?
The IUPAC name of 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) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(F)c(OCCN4CCOCC4)c3)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea?
The InChIKey is PHESNCHSIQUVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-28(2,3)25-19-26(32-37-25)31-27(34)30-22-9-6-20(7-10-22)4-5-21-8-11-23(29)24(18-21)36-17-14-33-12-15-35-16-13-33/h6-11,18-19H,12-17H2,1-3H3,(H2,30,31,32,34).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea has a molecular weight of 506.58 g/mol, XLogP of 4.87, 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-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea is sourced from PubChem (CID 118669368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).