4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide

C16H16F3N3O2S — CID 99613162

IUPAC4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESO=C(NC1CCC(C(F)(F)F)CC1)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)11-5-7-12(8-6-11)20-13(23)9-1-3-10(4-2-9)14-21-22-15(25)24-14/h1-4,11-12H,5-8H2,(H,20,23)(H,22,25)
InChIKeyRXXORSMHZKGLLC-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.25
Rot. Bonds3

About 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide

4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide (PubChem CID 99613162) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
PubChem CID99613162
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESO=C(NC1CCC(C(F)(F)F)CC1)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)11-5-7-12(8-6-11)20-13(23)9-1-3-10(4-2-9)14-21-22-15(25)24-14/h1-4,11-12H,5-8H2,(H,20,23)(H,22,25)
InChIKeyRXXORSMHZKGLLC-UHFFFAOYSA-N
XLogP4.25
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[4-(trifluoromethyl)cyclohexyl]benzamide?
The IUPAC name of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide (CID 99613162) is 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide.
What is the SMILES notation for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The canonical SMILES for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide is O=C(NC1CCC(C(F)(F)F)CC1)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The InChIKey is RXXORSMHZKGLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c17-16(18,19)11-5-7-12(8-6-11)20-13(23)9-1-3-10(4-2-9)14-21-22-15(25)24-14/h1-4,11-12H,5-8H2,(H,20,23)(H,22,25).
What are the key properties of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide has a molecular weight of 371.38 g/mol, XLogP of 4.25, 3 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-[4-(trifluoromethyl)cyclohexyl]benzamide is sourced from PubChem (CID 99613162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).