N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride

C25H25ClF3N3O3S — CID 44622644

IUPACN'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(CN(CCN)c2nc3cc(OC(F)(F)F)ccc3s2)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C25H24F3N3O3S.ClH/c1-32-22-13-18(7-9-21(22)33-16-17-5-3-2-4-6-17)15-31(12-11-29)24-30-20-14-19(34-25(26,27)28)8-10-23(20)35-24;/h2-10,13-14H,11-12,15-16,29H2,1H3;1H
InChIKeyGPQVEIIQJGPKLA-UHFFFAOYSA-N
MW540.01 g/mol
LogP6.17
Rot. Bonds10

About N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride

N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride (PubChem CID 44622644) has the molecular formula C25H25ClF3N3O3S and a molecular weight of 540.01 g/mol. Its IUPAC name is N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
PubChem CID44622644
Molecular FormulaC25H25ClF3N3O3S
Molecular Weight540.01 g/mol
Exact Mass539.13
IUPAC NameN'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(CN(CCN)c2nc3cc(OC(F)(F)F)ccc3s2)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C25H24F3N3O3S.ClH/c1-32-22-13-18(7-9-21(22)33-16-17-5-3-2-4-6-17)15-31(12-11-29)24-30-20-14-19(34-25(26,27)28)8-10-23(20)35-24;/h2-10,13-14H,11-12,15-16,29H2,1H3;1H
InChIKeyGPQVEIIQJGPKLA-UHFFFAOYSA-N
XLogP6.17
TPSA69.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.01
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 44622649
N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 44622569
N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 68649807
N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 44622487
N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-([1,3]thiazolo[4,5-b]pyridin-2-yl)ethane-1,2-diamine;hydrochloride
CID 44622780
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine
CID 173101467
(S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171243977
1,1,2,2-tetradeuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethanamine
CID 131667709
N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
3-methoxy-4-phenylmethoxyaniline
CID 27226

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride (CID 44622644) is N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride is COc1cc(CN(CCN)c2nc3cc(OC(F)(F)F)ccc3s2)ccc1OCc1ccccc1.Cl.
What is the InChIKey of N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
The InChIKey is GPQVEIIQJGPKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3S.ClH/c1-32-22-13-18(7-9-21(22)33-16-17-5-3-2-4-6-17)15-31(12-11-29)24-30-20-14-19(34-25(26,27)28)8-10-23(20)35-24;/h2-10,13-14H,11-12,15-16,29H2,1H3;1H.
What are the key properties of N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride has a molecular weight of 540.01 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 44622644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).