2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C19H19N3O2S2 — CID 16825059

IUPAC2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1nnc(SC(C)c2ccccc2)s1
InChIInChI=1S/C19H19N3O2S2/c1-3-24-16-12-8-7-11-15(16)17(23)20-18-21-22-19(26-18)25-13(2)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,20,21,23)
InChIKeyWJHNECRXMZGRPA-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.04
Rot. Bonds7

About 2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 16825059) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID16825059
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1nnc(SC(C)c2ccccc2)s1
InChIInChI=1S/C19H19N3O2S2/c1-3-24-16-12-8-7-11-15(16)17(23)20-18-21-22-19(26-18)25-13(2)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,20,21,23)
InChIKeyWJHNECRXMZGRPA-UHFFFAOYSA-N
XLogP5.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 16825059) is 2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is CCOc1ccccc1C(=O)Nc1nnc(SC(C)c2ccccc2)s1.
What is the InChIKey of 2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WJHNECRXMZGRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-3-24-16-12-8-7-11-15(16)17(23)20-18-21-22-19(26-18)25-13(2)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,20,21,23).
What are the key properties of 2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 385.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 16825059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).