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

C17H13F3N4O3S2 — CID 3239418

IUPACN-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O3S2/c18-17(19,20)10-3-1-4-11(7-10)22-13(25)9-29-16-24-23-14(27-16)8-21-15(26)12-5-2-6-28-12/h1-7H,8-9H2,(H,21,26)(H,22,25)
InChIKeyLODAFZDHXLWANX-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.81
Rot. Bonds7

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

N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 3239418) has the molecular formula C17H13F3N4O3S2 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
PubChem CID3239418
Molecular FormulaC17H13F3N4O3S2
Molecular Weight442.44 g/mol
Exact Mass442.04
IUPAC NameN-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O3S2/c18-17(19,20)10-3-1-4-11(7-10)22-13(25)9-29-16-24-23-14(27-16)8-21-15(26)12-5-2-6-28-12/h1-7H,8-9H2,(H,21,26)(H,22,25)
InChIKeyLODAFZDHXLWANX-UHFFFAOYSA-N
XLogP3.81
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide (CID 3239418) is N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide is O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is LODAFZDHXLWANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S2/c18-17(19,20)10-3-1-4-11(7-10)22-13(25)9-29-16-24-23-14(27-16)8-21-15(26)12-5-2-6-28-12/h1-7H,8-9H2,(H,21,26)(H,22,25).
What are the key properties of N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3239418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).