3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide

C25H23FN2O2S — CID 43054498

IUPAC3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
SMILESCc1ccc(-c2cnc(CCC(=O)NC(c3ccc(F)cc3)c3cccs3)o2)cc1C
InChIInChI=1S/C25H23FN2O2S/c1-16-5-6-19(14-17(16)2)21-15-27-24(30-21)12-11-23(29)28-25(22-4-3-13-31-22)18-7-9-20(26)10-8-18/h3-10,13-15,25H,11-12H2,1-2H3,(H,28,29)
InChIKeyZQOZLUMCOINZCT-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.00
Rot. Bonds7

About 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide

3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide (PubChem CID 43054498) has the molecular formula C25H23FN2O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide.

Molecular Properties

Compound Name3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
PubChem CID43054498
Molecular FormulaC25H23FN2O2S
Molecular Weight434.54 g/mol
Exact Mass434.15
IUPAC Name3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
SMILESCc1ccc(-c2cnc(CCC(=O)NC(c3ccc(F)cc3)c3cccs3)o2)cc1C
InChIInChI=1S/C25H23FN2O2S/c1-16-5-6-19(14-17(16)2)21-15-27-24(30-21)12-11-23(29)28-25(22-4-3-13-31-22)18-7-9-20(26)10-8-18/h3-10,13-15,25H,11-12H2,1-2H3,(H,28,29)
InChIKeyZQOZLUMCOINZCT-UHFFFAOYSA-N
XLogP6.00
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The IUPAC name of 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide (CID 43054498) is 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide.
What is the SMILES notation for 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The canonical SMILES for 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide is Cc1ccc(-c2cnc(CCC(=O)NC(c3ccc(F)cc3)c3cccs3)o2)cc1C.
What is the InChIKey of 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The InChIKey is ZQOZLUMCOINZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2S/c1-16-5-6-19(14-17(16)2)21-15-27-24(30-21)12-11-23(29)28-25(22-4-3-13-31-22)18-7-9-20(26)10-8-18/h3-10,13-15,25H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide has a molecular weight of 434.54 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide is sourced from PubChem (CID 43054498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).