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

C21H23ClN4O2S — CID 46444099

IUPAC5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(C)CCOc3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-3-15-8-10-16(11-9-15)23-20(27)21-25-24-19(29-21)14-26(2)12-13-28-18-7-5-4-6-17(18)22/h4-11H,3,12-14H2,1-2H3,(H,23,27)
InChIKeyXYEGPYXAVCWZEZ-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.52
Rot. Bonds9

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

5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46444099) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46444099
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(C)CCOc3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-3-15-8-10-16(11-9-15)23-20(27)21-25-24-19(29-21)14-26(2)12-13-28-18-7-5-4-6-17(18)22/h4-11H,3,12-14H2,1-2H3,(H,23,27)
InChIKeyXYEGPYXAVCWZEZ-UHFFFAOYSA-N
XLogP4.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86983847
5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37099139
5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37066149
5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55840980
N-(4-fluorophenyl)-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30705127
5-[[benzyl(ethyl)amino]methyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 18124244
5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide
CID 25012853
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-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36954188
5-[(2-chlorophenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19457050

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46444099) is 5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CN(C)CCOc3ccccc3Cl)s2)cc1.
What is the InChIKey of 5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XYEGPYXAVCWZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-3-15-8-10-16(11-9-15)23-20(27)21-25-24-19(29-21)14-26(2)12-13-28-18-7-5-4-6-17(18)22/h4-11H,3,12-14H2,1-2H3,(H,23,27).
What are the key properties of 5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 430.96 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46444099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).