2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide

C17H12F3N5O2S — CID 73054183

IUPAC2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3N5O2S/c18-17(19,20)13-3-1-2-11(8-13)9-22-23-14(26)10-28-16-25-24-15(27-16)12-4-6-21-7-5-12/h1-9H,10H2,(H,23,26)/b22-9+
InChIKeyVPHKDKSXLYBXRN-LSFURLLWSA-N
MW407.38 g/mol
LogP3.39
Rot. Bonds6

About 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 73054183) has the molecular formula C17H12F3N5O2S and a molecular weight of 407.38 g/mol. Its IUPAC name is 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID73054183
Molecular FormulaC17H12F3N5O2S
Molecular Weight407.38 g/mol
Exact Mass407.07
IUPAC Name2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3N5O2S/c18-17(19,20)13-3-1-2-11(8-13)9-22-23-14(26)10-28-16-25-24-15(27-16)12-4-6-21-7-5-12/h1-9H,10H2,(H,23,26)/b22-9+
InChIKeyVPHKDKSXLYBXRN-LSFURLLWSA-N
XLogP3.39
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 73054183) is 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is VPHKDKSXLYBXRN-LSFURLLWSA-N. The full InChI is InChI=1S/C17H12F3N5O2S/c18-17(19,20)13-3-1-2-11(8-13)9-22-23-14(26)10-28-16-25-24-15(27-16)12-4-6-21-7-5-12/h1-9H,10H2,(H,23,26)/b22-9+.
What are the key properties of 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 407.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 73054183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).