N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine

C20H25N3S — CID 113219610

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine
SMILESCC(NCCCN(C)Cc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C20H25N3S/c1-16(20-22-18-11-6-7-12-19(18)24-20)21-13-8-14-23(2)15-17-9-4-3-5-10-17/h3-7,9-12,16,21H,8,13-15H2,1-2H3
InChIKeyWGBQKSZGBHDGNA-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.47
Rot. Bonds8

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine (PubChem CID 113219610) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine
PubChem CID113219610
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine
SMILESCC(NCCCN(C)Cc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C20H25N3S/c1-16(20-22-18-11-6-7-12-19(18)24-20)21-13-8-14-23(2)15-17-9-4-3-5-10-17/h3-7,9-12,16,21H,8,13-15H2,1-2H3
InChIKeyWGBQKSZGBHDGNA-UHFFFAOYSA-N
XLogP4.47
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62976259
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N,N-dimethylacetamide
CID 43215005
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43181788
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708583
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62041087
1-(1,3-benzothiazol-2-yl)-N-[2-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 103779283
1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 78914354
1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine
CID 60671755
1-(1,3-benzothiazol-2-yl)-N-[2-(5-bromothiophen-2-yl)ethyl]ethanamine
CID 103778873

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine (CID 113219610) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine is CC(NCCCN(C)Cc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine?
The InChIKey is WGBQKSZGBHDGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-16(20-22-18-11-6-7-12-19(18)24-20)21-13-8-14-23(2)15-17-9-4-3-5-10-17/h3-7,9-12,16,21H,8,13-15H2,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine has a molecular weight of 339.51 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 113219610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).