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

C24H28F3N3OS — CID 174498413

IUPAC4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)Oc1ccc(CCCCCCN2CCN(c3cccc4scnc34)CC2)cc1
InChIInChI=1S/C24H28F3N3OS/c25-24(26,27)31-20-11-9-19(10-12-20)6-3-1-2-4-13-29-14-16-30(17-15-29)21-7-5-8-22-23(21)28-18-32-22/h5,7-12,18H,1-4,6,13-17H2
InChIKeyLGQCTXNHRPJMAR-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.12
Rot. Bonds9

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

4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 174498413) has the molecular formula C24H28F3N3OS and a molecular weight of 463.57 g/mol. Its IUPAC name is 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID174498413
Molecular FormulaC24H28F3N3OS
Molecular Weight463.57 g/mol
Exact Mass463.19
IUPAC Name4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)Oc1ccc(CCCCCCN2CCN(c3cccc4scnc34)CC2)cc1
InChIInChI=1S/C24H28F3N3OS/c25-24(26,27)31-20-11-9-19(10-12-20)6-3-1-2-4-13-29-14-16-30(17-15-29)21-7-5-8-22-23(21)28-18-32-22/h5,7-12,18H,1-4,6,13-17H2
InChIKeyLGQCTXNHRPJMAR-UHFFFAOYSA-N
XLogP6.12
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.12
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

4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498448
1-(2-ethoxyphenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 2845250
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenol
CID 23081158
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 91415096
bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 174498104
4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174513014
5-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]pentanoic acid
CID 71155087
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
8-[4-[4-(4-fluoro-1-benzothiophen-3-yl)butyl]piperazin-1-yl]quinoline
CID 10895059
5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole
CID 56599143
1-[2-(4-fluorophenoxy)ethyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 67298811

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole (CID 174498413) is 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole is FC(F)(F)Oc1ccc(CCCCCCN2CCN(c3cccc4scnc34)CC2)cc1.
What is the InChIKey of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is LGQCTXNHRPJMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3OS/c25-24(26,27)31-20-11-9-19(10-12-20)6-3-1-2-4-13-29-14-16-30(17-15-29)21-7-5-8-22-23(21)28-18-32-22/h5,7-12,18H,1-4,6,13-17H2.
What are the key properties of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole?
4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 463.57 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174498413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).