N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide

C17H13F3N4O5S — CID 5211132

IUPACN-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N4O5S/c18-17(19,20)29-11-5-3-10(4-6-11)22-13(25)9-30-16-24-23-14(28-16)8-21-15(26)12-2-1-7-27-12/h1-7H,8-9H2,(H,21,26)(H,22,25)
InChIKeyYCIUMBFRNJLPAP-UHFFFAOYSA-N
MW442.38 g/mol
LogP3.22
Rot. Bonds8

About N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide

N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide (PubChem CID 5211132) has the molecular formula C17H13F3N4O5S and a molecular weight of 442.38 g/mol. Its IUPAC name is N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
PubChem CID5211132
Molecular FormulaC17H13F3N4O5S
Molecular Weight442.38 g/mol
Exact Mass442.06
IUPAC NameN-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N4O5S/c18-17(19,20)29-11-5-3-10(4-6-11)22-13(25)9-30-16-24-23-14(28-16)8-21-15(26)12-2-1-7-27-12/h1-7H,8-9H2,(H,21,26)(H,22,25)
InChIKeyYCIUMBFRNJLPAP-UHFFFAOYSA-N
XLogP3.22
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide (CID 5211132) is N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide is O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The InChIKey is YCIUMBFRNJLPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O5S/c18-17(19,20)29-11-5-3-10(4-6-11)22-13(25)9-30-16-24-23-14(28-16)8-21-15(26)12-2-1-7-27-12/h1-7H,8-9H2,(H,21,26)(H,22,25).
What are the key properties of N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide has a molecular weight of 442.38 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 5211132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).