3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine

C21H26FN3OS — CID 57182826

IUPAC3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2ccccc2N1CC1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN3OS/c22-17-5-7-18(8-6-17)26-14-13-24-11-9-16(10-12-24)15-25-19-3-1-2-4-20(19)27-21(25)23/h1-8,16,21H,9-15,23H2
InChIKeyXDLUKCIQERDUSA-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.77
Rot. Bonds6

About 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine

3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (PubChem CID 57182826) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
PubChem CID57182826
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC Name3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2ccccc2N1CC1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN3OS/c22-17-5-7-18(8-6-17)26-14-13-24-11-9-16(10-12-24)15-25-19-3-1-2-4-20(19)27-21(25)23/h1-8,16,21H,9-15,23H2
InChIKeyXDLUKCIQERDUSA-UHFFFAOYSA-N
XLogP3.77
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethanamine, 2-[4-(2,3-dihydro-2-benzothiazolyl)phenoxy]-N,N-diethyl-
CID 3006708
1-(4-Fluorophenyl)-3-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]imidazolidin-2-one
CID 22390775
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine
CID 57047890
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine
CID 57082306
3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57104684
3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57181926
3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine
CID 57188412
3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine
CID 57304718
3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-fluoro-2H-1,3-benzothiazol-2-amine
CID 57312690
N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine
CID 67729313
2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol
CID 140969286
2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-ol
CID 142656804

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (CID 57182826) is 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is NC1Sc2ccccc2N1CC1CCN(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The InChIKey is XDLUKCIQERDUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3OS/c22-17-5-7-18(8-6-17)26-14-13-24-11-9-16(10-12-24)15-25-19-3-1-2-4-20(19)27-21(25)23/h1-8,16,21H,9-15,23H2.
What are the key properties of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine has a molecular weight of 387.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57182826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).