N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine

C18H24F3N3OS — CID 126778728

IUPACN-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine
SMILESCCN(CC1CCN(Cc2nc3ccc(OC)cc3s2)C1)CC(F)(F)F
InChIInChI=1S/C18H24F3N3OS/c1-3-23(12-18(19,20)21)9-13-6-7-24(10-13)11-17-22-15-5-4-14(25-2)8-16(15)26-17/h4-5,8,13H,3,6-7,9-12H2,1-2H3
InChIKeyPVEOBKNZEYFCJN-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.01
Rot. Bonds7

About N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine

N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 126778728) has the molecular formula C18H24F3N3OS and a molecular weight of 387.47 g/mol. Its IUPAC name is N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine
PubChem CID126778728
Molecular FormulaC18H24F3N3OS
Molecular Weight387.47 g/mol
Exact Mass387.16
IUPAC NameN-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine
SMILESCCN(CC1CCN(Cc2nc3ccc(OC)cc3s2)C1)CC(F)(F)F
InChIInChI=1S/C18H24F3N3OS/c1-3-23(12-18(19,20)21)9-13-6-7-24(10-13)11-17-22-15-5-4-14(25-2)8-16(15)26-17/h4-5,8,13H,3,6-7,9-12H2,1-2H3
InChIKeyPVEOBKNZEYFCJN-UHFFFAOYSA-N
XLogP4.01
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]piperidin-4-amine;hydrochloride
CID 120834481
(3R)-1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]piperidin-3-amine
CID 120845980
6-methoxy-2-[[(3S)-3-methoxypiperidin-1-yl]methyl]-1,3-benzothiazole
CID 164640107
6-methoxy-2-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride
CID 120968147
6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride
CID 120834995
[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-2-yl]methanamine
CID 120841920
6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 79518989
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996711
N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]ethanamine
CID 171359772
6-methoxy-2-[(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methyl]-1,3-benzothiazole
CID 166363584
2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649
N-ethyl-N-[[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 166194807

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine (CID 126778728) is N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine is CCN(CC1CCN(Cc2nc3ccc(OC)cc3s2)C1)CC(F)(F)F.
What is the InChIKey of N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is PVEOBKNZEYFCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3OS/c1-3-23(12-18(19,20)21)9-13-6-7-24(10-13)11-17-22-15-5-4-14(25-2)8-16(15)26-17/h4-5,8,13H,3,6-7,9-12H2,1-2H3.
What are the key properties of N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine?
N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 387.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 126778728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).