ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate

C17H21N3O4S — CID 55642626

IUPACethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C17H21N3O4S/c1-4-23-17(22)14-16(25-20-19-14)18-15(21)12-5-7-13(8-6-12)24-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,21)
InChIKeyJTSOYHQUZKJIKW-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.39
Rot. Bonds8

About ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate (PubChem CID 55642626) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate
PubChem CID55642626
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Nameethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C17H21N3O4S/c1-4-23-17(22)14-16(25-20-19-14)18-15(21)12-5-7-13(8-6-12)24-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,21)
InChIKeyJTSOYHQUZKJIKW-UHFFFAOYSA-N
XLogP3.39
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(4-ethoxyanilino)thiadiazole-4-carboxylate
CID 1499132
ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 55642731
ethyl 2-[[4-(3-methylbutoxy)benzoyl]amino]acetate
CID 4948251
ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 155256709
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide
CID 2090708
N-[4-(3-methylbutoxy)phenyl]-4-pentoxybenzamide
CID 4949915
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
4-(aminomethyl)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 119331702
N-butan-2-yl-4-(3-methylbutoxy)benzamide
CID 17137403
4-ethoxy-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097294
ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4949640
methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate
CID 26704899

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate (CID 55642626) is ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate?
The InChIKey is JTSOYHQUZKJIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-4-23-17(22)14-16(25-20-19-14)18-15(21)12-5-7-13(8-6-12)24-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,21).
What are the key properties of ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate?
ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55642626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).