N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine

C16H14F2N2S — CID 43080820

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
SMILESCC(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2S/c1-10(11-6-7-12(17)13(18)8-11)19-9-16-20-14-4-2-3-5-15(14)21-16/h2-8,10,19H,9H2,1H3
InChIKeyLSRVFFNRKZFBGM-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.43
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine

N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine (PubChem CID 43080820) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
PubChem CID43080820
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
SMILESCC(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2S/c1-10(11-6-7-12(17)13(18)8-11)19-9-16-20-14-4-2-3-5-15(14)21-16/h2-8,10,19H,9H2,1H3
InChIKeyLSRVFFNRKZFBGM-UHFFFAOYSA-N
XLogP4.43
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
CID 43078244
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine
CID 107167746
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 63991028
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43109519
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871093
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 110897730

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine (CID 43080820) is N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine is CC(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine?
The InChIKey is LSRVFFNRKZFBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c1-10(11-6-7-12(17)13(18)8-11)19-9-16-20-14-4-2-3-5-15(14)21-16/h2-8,10,19H,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine?
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine has a molecular weight of 304.37 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine is sourced from PubChem (CID 43080820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).