N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide

C27H19FN2O2S — CID 171703886

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1ccccc1SCc1ccccc1F)c1cc(-c2ccc3ccccc3c2)on1
InChIInChI=1S/C27H19FN2O2S/c28-22-10-4-3-9-21(22)17-33-26-12-6-5-11-23(26)29-27(31)24-16-25(32-30-24)20-14-13-18-7-1-2-8-19(18)15-20/h1-16H,17H2,(H,29,31)
InChIKeyCLQJDOOGTHMZCC-UHFFFAOYSA-N
MW454.53 g/mol
LogP7.18
Rot. Bonds6

About N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide

N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 171703886) has the molecular formula C27H19FN2O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID171703886
Molecular FormulaC27H19FN2O2S
Molecular Weight454.53 g/mol
Exact Mass454.12
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1ccccc1SCc1ccccc1F)c1cc(-c2ccc3ccccc3c2)on1
InChIInChI=1S/C27H19FN2O2S/c28-22-10-4-3-9-21(22)17-33-26-12-6-5-11-23(26)29-27(31)24-16-25(32-30-24)20-14-13-18-7-1-2-8-19(18)15-20/h1-16H,17H2,(H,29,31)
InChIKeyCLQJDOOGTHMZCC-UHFFFAOYSA-N
XLogP7.18
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide (CID 171703886) is N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide is O=C(Nc1ccccc1SCc1ccccc1F)c1cc(-c2ccc3ccccc3c2)on1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is CLQJDOOGTHMZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O2S/c28-22-10-4-3-9-21(22)17-33-26-12-6-5-11-23(26)29-27(31)24-16-25(32-30-24)20-14-13-18-7-1-2-8-19(18)15-20/h1-16H,17H2,(H,29,31).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 171703886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).