ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole

C21H26F3N3OS — CID 145315596

IUPACethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole
SMILESCC.FC(F)(F)c1ccc(CN2CCNCC2)c(Oc2nc3c(s2)C=CCC3)c1
InChIInChI=1S/C19H20F3N3OS.C2H6/c20-19(21,22)14-6-5-13(12-25-9-7-23-8-10-25)16(11-14)26-18-24-15-3-1-2-4-17(15)27-18;1-2/h2,4-6,11,23H,1,3,7-10,12H2;1-2H3
InChIKeyFKSRYAAWNDJHRX-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.34
Rot. Bonds4

About ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole

ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole (PubChem CID 145315596) has the molecular formula C21H26F3N3OS and a molecular weight of 425.52 g/mol. Its IUPAC name is ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Nameethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole
PubChem CID145315596
Molecular FormulaC21H26F3N3OS
Molecular Weight425.52 g/mol
Exact Mass425.17
IUPAC Nameethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole
SMILESCC.FC(F)(F)c1ccc(CN2CCNCC2)c(Oc2nc3c(s2)C=CCC3)c1
InChIInChI=1S/C19H20F3N3OS.C2H6/c20-19(21,22)14-6-5-13(12-25-9-7-23-8-10-25)16(11-14)26-18-24-15-3-1-2-4-17(15)27-18;1-2/h2,4-6,11,23H,1,3,7-10,12H2;1-2H3
InChIKeyFKSRYAAWNDJHRX-UHFFFAOYSA-N
XLogP5.34
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine
CID 135331999
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
N,N-dimethyl-1-[2-(piperazin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methanamine
CID 142156536
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
1-methyl-3-(piperazin-1-ylmethyl)-6-(trifluoromethyl)indole
CID 117196130
4-methyl-2-[2-piperazin-1-yl-5-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxamide
CID 141422989
1-[[5-(1,1-difluoroethyl)-2-methoxyphenyl]methyl]piperazine
CID 117429097
1-[[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]methyl]piperazine
CID 117389294
1-[[4,5-dimethoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 117489558
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole?
The IUPAC name of ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole (CID 145315596) is ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole.
What is the SMILES notation for ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole?
The canonical SMILES for ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole is CC.FC(F)(F)c1ccc(CN2CCNCC2)c(Oc2nc3c(s2)C=CCC3)c1.
What is the InChIKey of ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole?
The InChIKey is FKSRYAAWNDJHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3OS.C2H6/c20-19(21,22)14-6-5-13(12-25-9-7-23-8-10-25)16(11-14)26-18-24-15-3-1-2-4-17(15)27-18;1-2/h2,4-6,11,23H,1,3,7-10,12H2;1-2H3.
What are the key properties of ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole?
ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole has a molecular weight of 425.52 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole is sourced from PubChem (CID 145315596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).