ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C17H17N5O3S2 — CID 46472582

IUPACethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)Cc2ccc(-n3cccn3)cc2)s1
InChIInChI=1S/C17H17N5O3S2/c1-2-25-15(24)11-26-17-21-20-16(27-17)19-14(23)10-12-4-6-13(7-5-12)22-9-3-8-18-22/h3-9H,2,10-11H2,1H3,(H,19,20,23)
InChIKeyLLKLSMSJVVKUGP-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.56
Rot. Bonds8

About ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 46472582) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID46472582
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Nameethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)Cc2ccc(-n3cccn3)cc2)s1
InChIInChI=1S/C17H17N5O3S2/c1-2-25-15(24)11-26-17-21-20-16(27-17)19-14(23)10-12-4-6-13(7-5-12)22-9-3-8-18-22/h3-9H,2,10-11H2,1H3,(H,19,20,23)
InChIKeyLLKLSMSJVVKUGP-UHFFFAOYSA-N
XLogP2.56
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(4-pyrazol-1-ylphenyl)acetamide
CID 46472377
ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36582208
ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 124537494
ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55827803
ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 137025257
ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 40636660
ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55623388
ethyl 2-[[5-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46616081
ethyl 2-[[5-(2-phenylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993505
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
ethyl 2-[[5-[[2-(2-methylindol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36583044
ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 46472582) is ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)Cc2ccc(-n3cccn3)cc2)s1.
What is the InChIKey of ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is LLKLSMSJVVKUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-2-25-15(24)11-26-17-21-20-16(27-17)19-14(23)10-12-4-6-13(7-5-12)22-9-3-8-18-22/h3-9H,2,10-11H2,1H3,(H,19,20,23).
What are the key properties of ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 403.49 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 46472582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).