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

C23H26F3N3OS — CID 10671211

IUPAC3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C23H26F3N3OS/c1-27-20-9-8-17(15-21(20)31-22(27)30)5-2-3-10-28-11-13-29(14-12-28)19-7-4-6-18(16-19)23(24,25)26/h4,6-9,15-16H,2-3,5,10-14H2,1H3
InChIKeyWZKBBAOFHGSLQZ-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.76
Rot. Bonds6

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

3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one (PubChem CID 10671211) has the molecular formula C23H26F3N3OS and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
PubChem CID10671211
Molecular FormulaC23H26F3N3OS
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C23H26F3N3OS/c1-27-20-9-8-17(15-21(20)31-22(27)30)5-2-3-10-28-11-13-29(14-12-28)19-7-4-6-18(16-19)23(24,25)26/h4,6-9,15-16H,2-3,5,10-14H2,1H3
InChIKeyWZKBBAOFHGSLQZ-UHFFFAOYSA-N
XLogP4.76
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.76
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-(2-(azepan-1-yl)ethyl)-6-propylbenzo(d)thiazol-2(3H)-one
CID 9549064
3-(2-Piperidin-1-yl-ethyl)-6-propyl-3H-benzothiazol-2-one
CID 10017936
Ftc-146
CID 58511957
3-(4-Piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386766
6-Butyl-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one
CID 58386775
3-(3-Piperidin-1-ylpropyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386778
3-Methyl-6-{2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-3H-benzothiazol-2-one
CID 10717072
3-(4-(4-Cyclohexylpiperazin-1-yl)pentyl)-6-flourobenzo[d]thiazol-2(3h)-one
CID 58511937
3-(1-Piperidinoethyl)-6-propylbenzothiazoline-2-one, 4
CID 71463510
6-(But-1-en-2-yl)-3-[3-(piperidin-1-yl)propyl]-2,3-dihydro-1,3-benzothiazol-2-one, 11
CID 71463512
3-Methyl-6-[2-(4-phenyl-piperazin-1-yl)-ethyl]-3H-benzothiazol-2-one
CID 10522029
3-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
CID 118713589

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one (CID 10671211) is 3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The InChIKey is WZKBBAOFHGSLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3OS/c1-27-20-9-8-17(15-21(20)31-22(27)30)5-2-3-10-28-11-13-29(14-12-28)19-7-4-6-18(16-19)23(24,25)26/h4,6-9,15-16H,2-3,5,10-14H2,1H3.
What are the key properties of 3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one has a molecular weight of 449.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 10671211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).