11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine

C20H27F3N2S — CID 3043039

IUPAC11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCN1CCCC1)C1CCCCCC1S2
InChIInChI=1S/C20H27F3N2S/c21-20(22,23)15-8-9-19-17(14-15)25(13-12-24-10-4-5-11-24)16-6-2-1-3-7-18(16)26-19/h8-9,14,16,18H,1-7,10-13H2
InChIKeyJWFOAZABRHRDRW-UHFFFAOYSA-N
MW384.51 g/mol
LogP5.41
Rot. Bonds3

About 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine

11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine (PubChem CID 3043039) has the molecular formula C20H27F3N2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine.

Molecular Properties

Compound Name11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
PubChem CID3043039
Molecular FormulaC20H27F3N2S
Molecular Weight384.51 g/mol
Exact Mass384.18
IUPAC Name11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCN1CCCC1)C1CCCCCC1S2
InChIInChI=1S/C20H27F3N2S/c21-20(22,23)15-8-9-19-17(14-15)25(13-12-24-10-4-5-11-24)16-6-2-1-3-7-18(16)26-19/h8-9,14,16,18H,1-7,10-13H2
InChIKeyJWFOAZABRHRDRW-UHFFFAOYSA-N
XLogP5.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine with MolForge

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Related Compounds

10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
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10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
CID 6431810
11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine
CID 156745147
N-(2-piperidin-1-ylethyl)-4-(trifluoromethyl)aniline
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10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine
CID 153369925
N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 54807271
[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid
CID 58734126
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 62663598
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535

Frequently Asked Questions

What is the IUPAC name of 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine?
The IUPAC name of 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine (CID 3043039) is 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine.
What is the SMILES notation for 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine?
The canonical SMILES for 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine is FC(F)(F)c1ccc2c(c1)N(CCN1CCCC1)C1CCCCCC1S2.
What is the InChIKey of 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine?
The InChIKey is JWFOAZABRHRDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2S/c21-20(22,23)15-8-9-19-17(14-15)25(13-12-24-10-4-5-11-24)16-6-2-1-3-7-18(16)26-19/h8-9,14,16,18H,1-7,10-13H2.
What are the key properties of 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine?
11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine has a molecular weight of 384.51 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine is sourced from PubChem (CID 3043039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).