3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol

C21H20F2N2O2S — CID 142050320

IUPAC3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol
SMILESC=Cc1onc(-c2cccc(OCCCNCc3ccc(F)c(F)c3)c2)c1S
InChIInChI=1S/C21H20F2N2O2S/c1-2-19-21(28)20(25-27-19)15-5-3-6-16(12-15)26-10-4-9-24-13-14-7-8-17(22)18(23)11-14/h2-3,5-8,11-12,24,28H,1,4,9-10,13H2
InChIKeyDCIBIDHLUCQQSB-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.11
Rot. Bonds9

About 3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol

3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol (PubChem CID 142050320) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol.

Molecular Properties

Compound Name3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol
PubChem CID142050320
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol
SMILESC=Cc1onc(-c2cccc(OCCCNCc3ccc(F)c(F)c3)c2)c1S
InChIInChI=1S/C21H20F2N2O2S/c1-2-19-21(28)20(25-27-19)15-5-3-6-16(12-15)26-10-4-9-24-13-14-7-8-17(22)18(23)11-14/h2-3,5-8,11-12,24,28H,1,4,9-10,13H2
InChIKeyDCIBIDHLUCQQSB-UHFFFAOYSA-N
XLogP5.11
TPSA47.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol?
The IUPAC name of 3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol (CID 142050320) is 3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol.
What is the SMILES notation for 3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol?
The canonical SMILES for 3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol is C=Cc1onc(-c2cccc(OCCCNCc3ccc(F)c(F)c3)c2)c1S.
What is the InChIKey of 3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol?
The InChIKey is DCIBIDHLUCQQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-2-19-21(28)20(25-27-19)15-5-3-6-16(12-15)26-10-4-9-24-13-14-7-8-17(22)18(23)11-14/h2-3,5-8,11-12,24,28H,1,4,9-10,13H2.
What are the key properties of 3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol?
3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol has a molecular weight of 402.47 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol is sourced from PubChem (CID 142050320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).