6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one

C18H21N3OS — CID 120844350

IUPAC6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CN(CCN)Cc3ccccc3)ccc21
InChIInChI=1S/C18H21N3OS/c1-20-16-8-7-15(11-17(16)23-18(20)22)13-21(10-9-19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13,19H2,1H3
InChIKeyBRMIZEUEWQWTRG-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.56
Rot. Bonds6

About 6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one

6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 120844350) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID120844350
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CN(CCN)Cc3ccccc3)ccc21
InChIInChI=1S/C18H21N3OS/c1-20-16-8-7-15(11-17(16)23-18(20)22)13-21(10-9-19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13,19H2,1H3
InChIKeyBRMIZEUEWQWTRG-UHFFFAOYSA-N
XLogP2.56
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-benzyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 39357118
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
N',N'-dibenzylethane-1,2-diamine;ethenamine
CID 67896793
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 10522029
3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one
CID 91653501
3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one
CID 166178372
N'-benzyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 61014687
N'-[(1-methylbenzimidazol-5-yl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120912918
6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120909365
4-[[2-aminoethyl(naphthalen-2-ylmethyl)amino]methyl]phenol
CID 102493799
3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
CID 106511326

Frequently Asked Questions

What is the IUPAC name of 6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one (CID 120844350) is 6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CN(CCN)Cc3ccccc3)ccc21.
What is the InChIKey of 6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is BRMIZEUEWQWTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-20-16-8-7-15(11-17(16)23-18(20)22)13-21(10-9-19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13,19H2,1H3.
What are the key properties of 6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one?
6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 327.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 120844350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).