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

C24H28F3N3O2S — CID 90870997

IUPAC4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCN(CCCCCCc4ccc(OC(F)(F)F)cc4)CC3)cccc2s1
InChIInChI=1S/C24H28F3N3O2S/c25-24(26,27)32-19-11-9-18(10-12-19)6-3-1-2-4-13-29-14-16-30(17-15-29)20-7-5-8-21-22(20)28-23(31)33-21/h5,7-12H,1-4,6,13-17H2,(H,28,31)
InChIKeyPADWQAYUOOADTJ-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.41
Rot. Bonds9

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

4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 90870997) has the molecular formula C24H28F3N3O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one
PubChem CID90870997
Molecular FormulaC24H28F3N3O2S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC Name4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCN(CCCCCCc4ccc(OC(F)(F)F)cc4)CC3)cccc2s1
InChIInChI=1S/C24H28F3N3O2S/c25-24(26,27)32-19-11-9-18(10-12-19)6-3-1-2-4-13-29-14-16-30(17-15-29)20-7-5-8-21-22(20)28-23(31)33-21/h5,7-12H,1-4,6,13-17H2,(H,28,31)
InChIKeyPADWQAYUOOADTJ-UHFFFAOYSA-N
XLogP5.41
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Oxo-N-(2-oxo-2,3-dihydro-benzothiazol-6-yl)-2-(4-p-tolyloxy-piperidin-1-yl)-acetamide
CID 10136334
3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 162671225
4-[4-(2-fluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 67275166
4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
CID 67729286
4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
CID 67729310
[4-(trifluoromethyl)phenyl] N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamate
CID 68418426
[4-(trifluoromethyl)phenyl] N-(2-methylpropyl)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamate
CID 68420526
2-[4-[2-(4,4-Difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole
CID 71072971
4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 87333603
4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 87333649
1-[4-[2-[4-[1-(2-Aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 89246357
4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 90912400

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one (CID 90870997) is 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(N3CCN(CCCCCCc4ccc(OC(F)(F)F)cc4)CC3)cccc2s1.
What is the InChIKey of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is PADWQAYUOOADTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2S/c25-24(26,27)32-19-11-9-18(10-12-19)6-3-1-2-4-13-29-14-16-30(17-15-29)20-7-5-8-21-22(20)28-23(31)33-21/h5,7-12H,1-4,6,13-17H2,(H,28,31).
What are the key properties of 4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one?
4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 479.57 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 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]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 90870997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).