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

C23H24ClN3OS — CID 44622487

IUPACN'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN(Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H23N3OS.ClH/c24-14-15-26(23-25-21-8-4-5-9-22(21)28-23)16-18-10-12-20(13-11-18)27-17-19-6-2-1-3-7-19;/h1-13H,14-17,24H2;1H
InChIKeyAQKRFYKIQJUWPX-UHFFFAOYSA-N
MW425.99 g/mol
LogP5.26
Rot. Bonds8

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

N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 44622487) has the molecular formula C23H24ClN3OS and a molecular weight of 425.99 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
PubChem CID44622487
Molecular FormulaC23H24ClN3OS
Molecular Weight425.99 g/mol
Exact Mass425.13
IUPAC NameN'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN(Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H23N3OS.ClH/c24-14-15-26(23-25-21-8-4-5-9-22(21)28-23)16-18-10-12-20(13-11-18)27-17-19-6-2-1-3-7-19;/h1-13H,14-17,24H2;1H
InChIKeyAQKRFYKIQJUWPX-UHFFFAOYSA-N
XLogP5.26
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.99
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde
CID 10068863
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'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 44622569
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-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 68649807
N'-(1,3-benzothiazol-2-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494250
N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-phenylmethoxybenzamide
CID 9392276
2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
CID 58694897
N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 141167970
2-(6-phenylmethoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106719
2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid
CID 58694900

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride (CID 44622487) is N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride is Cl.NCCN(Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2s1.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is AQKRFYKIQJUWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS.ClH/c24-14-15-26(23-25-21-8-4-5-9-22(21)28-23)16-18-10-12-20(13-11-18)27-17-19-6-2-1-3-7-19;/h1-13H,14-17,24H2;1H.
What are the key properties of N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 425.99 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 44622487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).