5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

C16H22N4O2S — CID 37099139

IUPAC5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(CC)CCO)s2)cc1
InChIInChI=1S/C16H22N4O2S/c1-3-12-5-7-13(8-6-12)17-15(22)16-19-18-14(23-16)11-20(4-2)9-10-21/h5-8,21H,3-4,9-11H2,1-2H3,(H,17,22)
InChIKeyKLBBZNOVHVEQIX-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.17
Rot. Bonds8

About 5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 37099139) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID37099139
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(CC)CCO)s2)cc1
InChIInChI=1S/C16H22N4O2S/c1-3-12-5-7-13(8-6-12)17-15(22)16-19-18-14(23-16)11-20(4-2)9-10-21/h5-8,21H,3-4,9-11H2,1-2H3,(H,17,22)
InChIKeyKLBBZNOVHVEQIX-UHFFFAOYSA-N
XLogP2.17
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
5-[[benzyl(ethyl)amino]methyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 18124244
N-(4-ethylphenyl)-5-[[(2-hydroxy-2-methylpropyl)-propan-2-ylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 71850478
5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36933562
5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86983847
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 46327661
5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 75397280
5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46444099
5-[3-(4-ethylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 22579287
5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36954188
5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55700158
5-[(dibenzylamino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52560599

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 37099139) is 5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CN(CC)CCO)s2)cc1.
What is the InChIKey of 5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KLBBZNOVHVEQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-12-5-7-13(8-6-12)17-15(22)16-19-18-14(23-16)11-20(4-2)9-10-21/h5-8,21H,3-4,9-11H2,1-2H3,(H,17,22).
What are the key properties of 5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 37099139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).