1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one

C24H28F3N3O3S — CID 155529450

IUPAC1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H28F3N3O3S/c25-24(26,27)19-8-7-9-20(18-19)29-16-14-28(15-17-29)12-5-1-2-6-13-30-23(31)21-10-3-4-11-22(21)34(30,32)33/h3-4,7-11,18H,1-2,5-6,12-17H2
InChIKeyATEBFGWCGSVURN-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.23
Rot. Bonds8

About 1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one (PubChem CID 155529450) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is 1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
PubChem CID155529450
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H28F3N3O3S/c25-24(26,27)19-8-7-9-20(18-19)29-16-14-28(15-17-29)12-5-1-2-6-13-30-23(31)21-10-3-4-11-22(21)34(30,32)33/h3-4,7-11,18H,1-2,5-6,12-17H2
InChIKeyATEBFGWCGSVURN-UHFFFAOYSA-N
XLogP4.23
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 155519516
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
CID 23369442
1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 59144857
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 11532392
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 10277233
2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 134142049
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-(6-naphthalen-1-yloxyhexyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3841599

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one (CID 155529450) is 1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one?
The InChIKey is ATEBFGWCGSVURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c25-24(26,27)19-8-7-9-20(18-19)29-16-14-28(15-17-29)12-5-1-2-6-13-30-23(31)21-10-3-4-11-22(21)34(30,32)33/h3-4,7-11,18H,1-2,5-6,12-17H2.
What are the key properties of 1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one has a molecular weight of 495.57 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 155529450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).