N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide

C22H23FN2O5 — CID 86731349

IUPACN-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide
SMILESCCOc1c(F)cc(-c2nc3ccc(OC[C@H](C)NC(C)=O)cc3o2)cc1C(C)=O
InChIInChI=1S/C22H23FN2O5/c1-5-28-21-17(13(3)26)8-15(9-18(21)23)22-25-19-7-6-16(10-20(19)30-22)29-11-12(2)24-14(4)27/h6-10,12H,5,11H2,1-4H3,(H,24,27)/t12-/m0/s1
InChIKeyJTTNAHCCSOYLCW-LBPRGKRZSA-N
MW414.43 g/mol
LogP4.14
Rot. Bonds8

About N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide

N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide (PubChem CID 86731349) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide
PubChem CID86731349
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC NameN-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide
SMILESCCOc1c(F)cc(-c2nc3ccc(OC[C@H](C)NC(C)=O)cc3o2)cc1C(C)=O
InChIInChI=1S/C22H23FN2O5/c1-5-28-21-17(13(3)26)8-15(9-18(21)23)22-25-19-7-6-16(10-20(19)30-22)29-11-12(2)24-14(4)27/h6-10,12H,5,11H2,1-4H3,(H,24,27)/t12-/m0/s1
InChIKeyJTTNAHCCSOYLCW-LBPRGKRZSA-N
XLogP4.14
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide with MolForge

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Related Compounds

2-(4-Hydroxyphenyl)benzo[d]oxazol-6-ol
CID 135471161
4-(6-Hydroxy-benzooxazol-2-yl)-benzene-1,3-diol
CID 135522275
2-(3-Fluoro-4-hydroxy-phenyl)-benzooxazol-6-ol
CID 135528621
N-{3-[2-(4-Phenyl-butyl)-benzooxazol-7-yl]-propyl}-propionamide
CID 10361427
Nocarbenzoxazole G
CID 137133304
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]aniline
CID 25211658
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]aniline
CID 25211660
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25211866
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25211868
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212069
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212070
methyl N-{[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbonyl}-D-alaninate
CID 23723817

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide (CID 86731349) is N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide is CCOc1c(F)cc(-c2nc3ccc(OC[C@H](C)NC(C)=O)cc3o2)cc1C(C)=O.
What is the InChIKey of N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
The InChIKey is JTTNAHCCSOYLCW-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-5-28-21-17(13(3)26)8-15(9-18(21)23)22-25-19-7-6-16(10-20(19)30-22)29-11-12(2)24-14(4)27/h6-10,12H,5,11H2,1-4H3,(H,24,27)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide has a molecular weight of 414.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[2-(3-acetyl-4-ethoxy-5-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide is sourced from PubChem (CID 86731349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).