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

C25H25ClF3N3O2S — CID 44622569

IUPACN'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(CN(CCN)c2nc3ccccc3s2)ccc1OCc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C25H24F3N3O2S.ClH/c1-32-22-14-17(15-31(12-11-29)24-30-20-7-2-3-8-23(20)34-24)9-10-21(22)33-16-18-5-4-6-19(13-18)25(26,27)28;/h2-10,13-14H,11-12,15-16,29H2,1H3;1H
InChIKeyOTPXXUPPKXTHCZ-UHFFFAOYSA-N
MW524.01 g/mol
LogP6.29
Rot. Bonds9

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

N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 44622569) has the molecular formula C25H25ClF3N3O2S and a molecular weight of 524.01 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
PubChem CID44622569
Molecular FormulaC25H25ClF3N3O2S
Molecular Weight524.01 g/mol
Exact Mass523.13
IUPAC NameN'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(CN(CCN)c2nc3ccccc3s2)ccc1OCc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C25H24F3N3O2S.ClH/c1-32-22-14-17(15-31(12-11-29)24-30-20-7-2-3-8-23(20)34-24)9-10-21(22)33-16-18-5-4-6-19(13-18)25(26,27)28;/h2-10,13-14H,11-12,15-16,29H2,1H3;1H
InChIKeyOTPXXUPPKXTHCZ-UHFFFAOYSA-N
XLogP6.29
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 68649807
N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
CID 44622644
N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 44622649
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
N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine
CID 173101467
N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 44622487
2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 4679244
N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
2-methoxy-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788028
N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 78895049
2-[(E)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
CID 6184265
2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 2974783

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride (CID 44622569) is N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride is COc1cc(CN(CCN)c2nc3ccccc3s2)ccc1OCc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is OTPXXUPPKXTHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2S.ClH/c1-32-22-14-17(15-31(12-11-29)24-30-20-7-2-3-8-23(20)34-24)9-10-21(22)33-16-18-5-4-6-19(13-18)25(26,27)28;/h2-10,13-14H,11-12,15-16,29H2,1H3;1H.
What are the key properties of N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride?
N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 524.01 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 44622569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).