N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C45H44FN3O5 — CID 24773704

IUPACN-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(CCc3ccc(F)cc3)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C45H44FN3O5/c1-2-47-45(50)43-42(36-18-14-33(15-19-36)29-49-23-25-51-26-24-49)44(54-48-43)39-27-37(20-13-32-16-21-38(46)22-17-32)40(52-30-34-9-5-3-6-10-34)28-41(39)53-31-35-11-7-4-8-12-35/h3-12,14-19,21-22,27-28H,2,13,20,23-26,29-31H2,1H3,(H,47,50)
InChIKeyWNPIPZVWMZGTQG-UHFFFAOYSA-N
MW725.86 g/mol
LogP8.67
Rot. Bonds15

About N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 24773704) has the molecular formula C45H44FN3O5 and a molecular weight of 725.86 g/mol. Its IUPAC name is N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID24773704
Molecular FormulaC45H44FN3O5
Molecular Weight725.86 g/mol
Exact Mass725.33
IUPAC NameN-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(CCc3ccc(F)cc3)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C45H44FN3O5/c1-2-47-45(50)43-42(36-18-14-33(15-19-36)29-49-23-25-51-26-24-49)44(54-48-43)39-27-37(20-13-32-16-21-38(46)22-17-32)40(52-30-34-9-5-3-6-10-34)28-41(39)53-31-35-11-7-4-8-12-35/h3-12,14-19,21-22,27-28H,2,13,20,23-26,29-31H2,1H3,(H,47,50)
InChIKeyWNPIPZVWMZGTQG-UHFFFAOYSA-N
XLogP8.67
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.86
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Luminespib
CID 135539077
Auy922
CID 135545855
5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135430826
5-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135485634
5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135514624
5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135517488
N-ethyl-5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135525405
5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135545849
N-ethyl-5-{5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl}-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749942
N-ethyl-5-{5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl}-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749943
N-ethyl-5-{5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl}-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749944
5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749945

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 24773704) is N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(CCc3ccc(F)cc3)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is WNPIPZVWMZGTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44FN3O5/c1-2-47-45(50)43-42(36-18-14-33(15-19-36)29-49-23-25-51-26-24-49)44(54-48-43)39-27-37(20-13-32-16-21-38(46)22-17-32)40(52-30-34-9-5-3-6-10-34)28-41(39)53-31-35-11-7-4-8-12-35/h3-12,14-19,21-22,27-28H,2,13,20,23-26,29-31H2,1H3,(H,47,50).
What are the key properties of N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 725.86 g/mol, XLogP of 8.67, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24773704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).