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

C22H24F2N4O3S — CID 37066149

IUPAC5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(C)Cc3ccc(OC)c(OC(F)F)c3)s2)cc1
InChIInChI=1S/C22H24F2N4O3S/c1-4-14-5-8-16(9-6-14)25-20(29)21-27-26-19(32-21)13-28(2)12-15-7-10-17(30-3)18(11-15)31-22(23)24/h5-11,22H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyUASOCOBLLPIREU-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.59
Rot. Bonds10

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

5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 37066149) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID37066149
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(C)Cc3ccc(OC)c(OC(F)F)c3)s2)cc1
InChIInChI=1S/C22H24F2N4O3S/c1-4-14-5-8-16(9-6-14)25-20(29)21-27-26-19(32-21)13-28(2)12-15-7-10-17(30-3)18(11-15)31-22(23)24/h5-11,22H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyUASOCOBLLPIREU-UHFFFAOYSA-N
XLogP4.59
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86983847
N-(4-fluorophenyl)-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30705127
N-(4-ethylphenyl)-5-[[(2-hydroxy-2-methylpropyl)-propan-2-ylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 71850478
5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46444099
5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112822866
5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55840980
N-(4-methoxyphenyl)-5-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55680236
5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
N-(4-bromophenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]propanamide
CID 55628132
5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37099139
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-phenylpropanamide
CID 46429061

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 37066149) is 5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CN(C)Cc3ccc(OC)c(OC(F)F)c3)s2)cc1.
What is the InChIKey of 5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UASOCOBLLPIREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-4-14-5-8-16(9-6-14)25-20(29)21-27-26-19(32-21)13-28(2)12-15-7-10-17(30-3)18(11-15)31-22(23)24/h5-11,22H,4,12-13H2,1-3H3,(H,25,29).
What are the key properties of 5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 37066149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).