ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate

C16H19N3O5S2 — CID 55687711

IUPACethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C16H19N3O5S2/c1-2-24-16(21)14-15(25-19-18-14)17-13(20)11-26(22,23)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,17,20)
InChIKeyAGOFUVWATIDNKY-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.70
Rot. Bonds9

About ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate (PubChem CID 55687711) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate
PubChem CID55687711
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Nameethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C16H19N3O5S2/c1-2-24-16(21)14-15(25-19-18-14)17-13(20)11-26(22,23)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,17,20)
InChIKeyAGOFUVWATIDNKY-UHFFFAOYSA-N
XLogP1.70
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate (CID 55687711) is ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate?
The InChIKey is AGOFUVWATIDNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-2-24-16(21)14-15(25-19-18-14)17-13(20)11-26(22,23)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,17,20).
What are the key properties of ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate?
ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55687711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).