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

C25H28ClN3O2S — CID 68649807

IUPACN'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(CN(CCN)c2nc3ccccc3s2)ccc1OCc1ccccc1C.Cl
InChIInChI=1S/C25H27N3O2S.ClH/c1-18-7-3-4-8-20(18)17-30-22-12-11-19(15-23(22)29-2)16-28(14-13-26)25-27-21-9-5-6-10-24(21)31-25;/h3-12,15H,13-14,16-17,26H2,1-2H3;1H
InChIKeyKHXNBPCWVAPKFC-UHFFFAOYSA-N
MW470.04 g/mol
LogP5.58
Rot. Bonds9

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

N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 68649807) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
PubChem CID68649807
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.04 g/mol
Exact Mass469.16
IUPAC NameN'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(CN(CCN)c2nc3ccccc3s2)ccc1OCc1ccccc1C.Cl
InChIInChI=1S/C25H27N3O2S.ClH/c1-18-7-3-4-8-20(18)17-30-22-12-11-19(15-23(22)29-2)16-28(14-13-26)25-27-21-9-5-6-10-24(21)31-25;/h3-12,15H,13-14,16-17,26H2,1-2H3;1H
InChIKeyKHXNBPCWVAPKFC-UHFFFAOYSA-N
XLogP5.58
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 44622569
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'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 44622649
N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
CID 44622644
N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 44622487
N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine
CID 173101467
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724176
2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-1H-benzimidazole
CID 19224116
N',N'-diethyl-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4719869
2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-1-pyridin-2-ylethanamine
CID 21157681
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 17293728

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride (CID 68649807) is N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride is COc1cc(CN(CCN)c2nc3ccccc3s2)ccc1OCc1ccccc1C.Cl.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is KHXNBPCWVAPKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S.ClH/c1-18-7-3-4-8-20(18)17-30-22-12-11-19(15-23(22)29-2)16-28(14-13-26)25-27-21-9-5-6-10-24(21)31-25;/h3-12,15H,13-14,16-17,26H2,1-2H3;1H.
What are the key properties of N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride?
N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 470.04 g/mol, XLogP of 5.58, 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-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 68649807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).