2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride

C25H34ClN3O2S — CID 71504607

IUPAC2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride
SMILESCCN(C)CCc1cc(OC)c(Oc2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C.Cl
InChIInChI=1S/C25H33N3O2S.ClH/c1-8-28(6)14-13-19-16-21(29-7)22(15-17(19)2)30-24-26-23(27-31-24)18-9-11-20(12-10-18)25(3,4)5;/h9-12,15-16H,8,13-14H2,1-7H3;1H
InChIKeyCFZSYIJAMUZETK-UHFFFAOYSA-N
MW476.09 g/mol
LogP6.53
Rot. Bonds8

About 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride

2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride (PubChem CID 71504607) has the molecular formula C25H34ClN3O2S and a molecular weight of 476.09 g/mol. Its IUPAC name is 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride
PubChem CID71504607
Molecular FormulaC25H34ClN3O2S
Molecular Weight476.09 g/mol
Exact Mass475.21
IUPAC Name2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride
SMILESCCN(C)CCc1cc(OC)c(Oc2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C.Cl
InChIInChI=1S/C25H33N3O2S.ClH/c1-8-28(6)14-13-19-16-21(29-7)22(15-17(19)2)30-24-26-23(27-31-24)18-9-11-20(12-10-18)25(3,4)5;/h9-12,15-16H,8,13-14H2,1-7H3;1H
InChIKeyCFZSYIJAMUZETK-UHFFFAOYSA-N
XLogP6.53
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.09
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine
CID 71290607
N-ethyl-2-[5-fluoro-2-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-methylethanamine
CID 71290610
2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride
CID 71504785
2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
CID 71290861
2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
CID 71290763
2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine;hydrochloride
CID 71504786
N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine
CID 71290651
2-[2,5-dimethyl-4-[(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-ethyl-N-methylethanamine
CID 71290645
2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
CID 71290756
2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid
CID 71290779
2-(4-tert-butyl-2-methylphenyl)-N-ethyl-N-methylethanamine
CID 115259627
[N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium
CID 144542158

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride?
The IUPAC name of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride (CID 71504607) is 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride.
What is the SMILES notation for 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride?
The canonical SMILES for 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride is CCN(C)CCc1cc(OC)c(Oc2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C.Cl.
What is the InChIKey of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride?
The InChIKey is CFZSYIJAMUZETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S.ClH/c1-8-28(6)14-13-19-16-21(29-7)22(15-17(19)2)30-24-26-23(27-31-24)18-9-11-20(12-10-18)25(3,4)5;/h9-12,15-16H,8,13-14H2,1-7H3;1H.
What are the key properties of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride?
2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride has a molecular weight of 476.09 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride is sourced from PubChem (CID 71504607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).