2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C15H16F3N5O3S2 — CID 43990843

IUPAC2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOCCNC(=O)Nc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H16F3N5O3S2/c1-26-6-5-19-12(25)21-13-22-23-14(28-13)27-8-11(24)20-10-4-2-3-9(7-10)15(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,20,24)(H2,19,21,22,25)
InChIKeyDSFPUDIGUNBTSA-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.06
Rot. Bonds8

About 2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 43990843) has the molecular formula C15H16F3N5O3S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID43990843
Molecular FormulaC15H16F3N5O3S2
Molecular Weight435.45 g/mol
Exact Mass435.06
IUPAC Name2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOCCNC(=O)Nc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H16F3N5O3S2/c1-26-6-5-19-12(25)21-13-22-23-14(28-13)27-8-11(24)20-10-4-2-3-9(7-10)15(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,20,24)(H2,19,21,22,25)
InChIKeyDSFPUDIGUNBTSA-UHFFFAOYSA-N
XLogP3.06
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825478
4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561267
N-(3-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7965254
N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40833739
3-nitro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833248
5-cyclopropyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030042
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7485268
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 16825507
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969674
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 17474009
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44956972
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2982579

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 43990843) is 2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is COCCNC(=O)Nc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DSFPUDIGUNBTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3S2/c1-26-6-5-19-12(25)21-13-22-23-14(28-13)27-8-11(24)20-10-4-2-3-9(7-10)15(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,20,24)(H2,19,21,22,25).
What are the key properties of 2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 435.45 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43990843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).