5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

C22H26N4O3S — CID 112822866

IUPAC5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CNC(C)c3cc(OC)ccc3OC)s2)cc1
InChIInChI=1S/C22H26N4O3S/c1-5-15-6-8-16(9-7-15)24-21(27)22-26-25-20(30-22)13-23-14(2)18-12-17(28-3)10-11-19(18)29-4/h6-12,14,23H,5,13H2,1-4H3,(H,24,27)
InChIKeyRZMXTBZZBUWENU-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.22
Rot. Bonds9

About 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 112822866) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID112822866
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CNC(C)c3cc(OC)ccc3OC)s2)cc1
InChIInChI=1S/C22H26N4O3S/c1-5-15-6-8-16(9-7-15)24-21(27)22-26-25-20(30-22)13-23-14(2)18-12-17(28-3)10-11-19(18)29-4/h6-12,14,23H,5,13H2,1-4H3,(H,24,27)
InChIKeyRZMXTBZZBUWENU-UHFFFAOYSA-N
XLogP4.22
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37066149
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)acetamide
CID 100562771
5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099787
5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36583151
5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100165
N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327617
1-(2,5-dimethoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 103786252
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099821
3-[1-(2,5-dimethoxyphenyl)ethylamino]propanamide
CID 43400395
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate
CID 36581277
2-[1-(2,5-dimethoxyphenyl)ethylamino]ethyl carbamate
CID 83210108

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 112822866) is 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CNC(C)c3cc(OC)ccc3OC)s2)cc1.
What is the InChIKey of 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RZMXTBZZBUWENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-5-15-6-8-16(9-7-15)24-21(27)22-26-25-20(30-22)13-23-14(2)18-12-17(28-3)10-11-19(18)29-4/h6-12,14,23H,5,13H2,1-4H3,(H,24,27).
What are the key properties of 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 112822866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).