2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C19H13N5O2S2 — CID 8912753

IUPAC2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESN#Cc1ccc(CSc2nnc(NC(=O)COc3ccccc3C#N)s2)cc1
InChIInChI=1S/C19H13N5O2S2/c20-9-13-5-7-14(8-6-13)12-27-19-24-23-18(28-19)22-17(25)11-26-16-4-2-1-3-15(16)10-21/h1-8H,11-12H2,(H,22,23,25)
InChIKeyUOMBHAKWWYQMAD-UHFFFAOYSA-N
MW407.48 g/mol
LogP3.59
Rot. Bonds7

About 2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 8912753) has the molecular formula C19H13N5O2S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID8912753
Molecular FormulaC19H13N5O2S2
Molecular Weight407.48 g/mol
Exact Mass407.05
IUPAC Name2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESN#Cc1ccc(CSc2nnc(NC(=O)COc3ccccc3C#N)s2)cc1
InChIInChI=1S/C19H13N5O2S2/c20-9-13-5-7-14(8-6-13)12-27-19-24-23-18(28-19)22-17(25)11-26-16-4-2-1-3-15(16)10-21/h1-8H,11-12H2,(H,22,23,25)
InChIKeyUOMBHAKWWYQMAD-UHFFFAOYSA-N
XLogP3.59
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 8912733
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 29298321
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 2548117
2-(2-cyanophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 9247174
N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide
CID 2124311
3-(2-chlorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 29456625
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26184271
2-(2-cyanophenoxy)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 18292317
2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 5020803
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 8912682
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 78818426

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 8912753) is 2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is N#Cc1ccc(CSc2nnc(NC(=O)COc3ccccc3C#N)s2)cc1.
What is the InChIKey of 2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is UOMBHAKWWYQMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2S2/c20-9-13-5-7-14(8-6-13)12-27-19-24-23-18(28-19)22-17(25)11-26-16-4-2-1-3-15(16)10-21/h1-8H,11-12H2,(H,22,23,25).
What are the key properties of 2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 407.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 8912753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).