4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide

C14H14F3N3O2S — CID 99622574

IUPAC4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide
SMILESO=C(NCCCCC(F)(F)F)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)7-1-2-8-18-11(21)9-3-5-10(6-4-9)12-19-20-13(23)22-12/h3-6H,1-2,7-8H2,(H,18,21)(H,20,23)
InChIKeyZWBNUNHCCBDIEA-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.86
Rot. Bonds6

About 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide

4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide (PubChem CID 99622574) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide.

Molecular Properties

Compound Name4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide
PubChem CID99622574
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide
SMILESO=C(NCCCCC(F)(F)F)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)7-1-2-8-18-11(21)9-3-5-10(6-4-9)12-19-20-13(23)22-12/h3-6H,1-2,7-8H2,(H,18,21)(H,20,23)
InChIKeyZWBNUNHCCBDIEA-UHFFFAOYSA-N
XLogP3.86
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide?
The IUPAC name of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide (CID 99622574) is 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide.
What is the SMILES notation for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide?
The canonical SMILES for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide is O=C(NCCCCC(F)(F)F)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide?
The InChIKey is ZWBNUNHCCBDIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c15-14(16,17)7-1-2-8-18-11(21)9-3-5-10(6-4-9)12-19-20-13(23)22-12/h3-6H,1-2,7-8H2,(H,18,21)(H,20,23).
What are the key properties of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide?
4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide has a molecular weight of 345.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(5,5,5-trifluoropentyl)benzamide is sourced from PubChem (CID 99622574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).