N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide

C23H20FN3O2S — CID 165061632

IUPACN-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide
SMILESCCc1ccc(-c2nc(CCNC(=O)c3ncc(-c4ccc(F)cc4)o3)cs2)cc1
InChIInChI=1S/C23H20FN3O2S/c1-2-15-3-5-17(6-4-15)23-27-19(14-30-23)11-12-25-21(28)22-26-13-20(29-22)16-7-9-18(24)10-8-16/h3-10,13-14H,2,11-12H2,1H3,(H,25,28)
InChIKeyIIDPFLBKLCBNEJ-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.14
Rot. Bonds7

About N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide

N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide (PubChem CID 165061632) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide
PubChem CID165061632
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC NameN-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide
SMILESCCc1ccc(-c2nc(CCNC(=O)c3ncc(-c4ccc(F)cc4)o3)cs2)cc1
InChIInChI=1S/C23H20FN3O2S/c1-2-15-3-5-17(6-4-15)23-27-19(14-30-23)11-12-25-21(28)22-26-13-20(29-22)16-7-9-18(24)10-8-16/h3-10,13-14H,2,11-12H2,1H3,(H,25,28)
InChIKeyIIDPFLBKLCBNEJ-UHFFFAOYSA-N
XLogP5.14
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide (CID 165061632) is N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide is CCc1ccc(-c2nc(CCNC(=O)c3ncc(-c4ccc(F)cc4)o3)cs2)cc1.
What is the InChIKey of N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide?
The InChIKey is IIDPFLBKLCBNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-2-15-3-5-17(6-4-15)23-27-19(14-30-23)11-12-25-21(28)22-26-13-20(29-22)16-7-9-18(24)10-8-16/h3-10,13-14H,2,11-12H2,1H3,(H,25,28).
What are the key properties of N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide?
N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethyl]-5-(4-fluorophenyl)-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 165061632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).