4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole

C25H29F3N2OS — CID 174498448

IUPAC4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)Oc1ccc(CCCCCCC2CCN(c3cccc4scnc34)CC2)cc1
InChIInChI=1S/C25H29F3N2OS/c26-25(27,28)31-21-12-10-19(11-13-21)6-3-1-2-4-7-20-14-16-30(17-15-20)22-8-5-9-23-24(22)29-18-32-23/h5,8-13,18,20H,1-4,6-7,14-17H2
InChIKeyKHKACGHQDZNZDG-UHFFFAOYSA-N
MW462.58 g/mol
LogP7.60
Rot. Bonds9

About 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole

4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole (PubChem CID 174498448) has the molecular formula C25H29F3N2OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole
PubChem CID174498448
Molecular FormulaC25H29F3N2OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)Oc1ccc(CCCCCCC2CCN(c3cccc4scnc34)CC2)cc1
InChIInChI=1S/C25H29F3N2OS/c26-25(27,28)31-21-12-10-19(11-13-21)6-3-1-2-4-7-20-14-16-30(17-15-20)22-8-5-9-23-24(22)29-18-32-23/h5,8-13,18,20H,1-4,6-7,14-17H2
InChIKeyKHKACGHQDZNZDG-UHFFFAOYSA-N
XLogP7.60
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole
CID 174498413
4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 91415096
1-phenyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidine
CID 141113382
5-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 90766327
6-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 91404096
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]quinolin-5-ol
CID 136653792
1-[2-[4-[4-(3-fluoropropyl)cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethoxy)benzene
CID 21459477
2-[4-(4-pyridin-4-ylbutyl)piperidin-1-yl]pyrimidine
CID 59865110
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole (CID 174498448) is 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole is FC(F)(F)Oc1ccc(CCCCCCC2CCN(c3cccc4scnc34)CC2)cc1.
What is the InChIKey of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is KHKACGHQDZNZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2OS/c26-25(27,28)31-21-12-10-19(11-13-21)6-3-1-2-4-7-20-14-16-30(17-15-20)22-8-5-9-23-24(22)29-18-32-23/h5,8-13,18,20H,1-4,6-7,14-17H2.
What are the key properties of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole?
4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 462.58 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174498448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).