5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide

C31H40FN4O5+ — CID 144998043

IUPAC5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide
SMILESCNc1cc(C(C)(C)C)on1.CO[N+]1(CCCOc2ccc(C#Cc3ccc(NC=O)cc3)c(F)c2)CCOCC1
InChIInChI=1S/C23H25FN2O4.C8H14N2O/c1-28-26(12-15-29-16-13-26)11-2-14-30-22-10-7-20(23(24)17-22)6-3-19-4-8-21(9-5-19)25-18-27;1-8(2,3)6-5-7(9-4)10-11-6/h4-5,7-10,17-18H,2,11-16H2,1H3;5H,1-4H3,(H,9,10)/p+1
InChIKeyCGNQCMCQMAONHG-UHFFFAOYSA-O
MW567.68 g/mol
LogP4.98
Rot. Bonds9

About 5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide

5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide (PubChem CID 144998043) has the molecular formula C31H40FN4O5+ and a molecular weight of 567.68 g/mol. Its IUPAC name is 5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide.

Molecular Properties

Compound Name5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide
PubChem CID144998043
Molecular FormulaC31H40FN4O5+
Molecular Weight567.68 g/mol
Exact Mass567.30
IUPAC Name5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide
SMILESCNc1cc(C(C)(C)C)on1.CO[N+]1(CCCOc2ccc(C#Cc3ccc(NC=O)cc3)c(F)c2)CCOCC1
InChIInChI=1S/C23H25FN2O4.C8H14N2O/c1-28-26(12-15-29-16-13-26)11-2-14-30-22-10-7-20(23(24)17-22)6-3-19-4-8-21(9-5-19)25-18-27;1-8(2,3)6-5-7(9-4)10-11-6/h4-5,7-10,17-18H,2,11-16H2,1H3;5H,1-4H3,(H,9,10)/p+1
InChIKeyCGNQCMCQMAONHG-UHFFFAOYSA-O
XLogP4.98
TPSA94.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline
CID 139417920
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-[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-[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-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]urea
CID 118669372
1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
CID 139417916
N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine
CID 145410093
N-[4-[2-[4-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]formamide
CID 139417969
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[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane
CID 144997954
2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene
CID 122542725
2-bromo-2-methylpropane;N-(5-tert-butyl-1,2-oxazol-3-yl)formamide
CID 143651754

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide?
The IUPAC name of 5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide (CID 144998043) is 5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide.
What is the SMILES notation for 5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide?
The canonical SMILES for 5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide is CNc1cc(C(C)(C)C)on1.CO[N+]1(CCCOc2ccc(C#Cc3ccc(NC=O)cc3)c(F)c2)CCOCC1.
What is the InChIKey of 5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide?
The InChIKey is CGNQCMCQMAONHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25FN2O4.C8H14N2O/c1-28-26(12-15-29-16-13-26)11-2-14-30-22-10-7-20(23(24)17-22)6-3-19-4-8-21(9-5-19)25-18-27;1-8(2,3)6-5-7(9-4)10-11-6/h4-5,7-10,17-18H,2,11-16H2,1H3;5H,1-4H3,(H,9,10)/p+1.
What are the key properties of 5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide?
5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide has a molecular weight of 567.68 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide is sourced from PubChem (CID 144998043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).