2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole

C24H22F3N3OS — CID 22115581

IUPAC2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESCN1CCN(c2cccc3ccc(OCc4nc5cc(C(F)(F)F)ccc5s4)cc23)CC1
InChIInChI=1S/C24H22F3N3OS/c1-29-9-11-30(12-10-29)21-4-2-3-16-5-7-18(14-19(16)21)31-15-23-28-20-13-17(24(25,26)27)6-8-22(20)32-23/h2-8,13-14H,9-12,15H2,1H3
InChIKeyFVQGSLABINQMKE-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.80
Rot. Bonds4

About 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole

2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 22115581) has the molecular formula C24H22F3N3OS and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID22115581
Molecular FormulaC24H22F3N3OS
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESCN1CCN(c2cccc3ccc(OCc4nc5cc(C(F)(F)F)ccc5s4)cc23)CC1
InChIInChI=1S/C24H22F3N3OS/c1-29-9-11-30(12-10-29)21-4-2-3-16-5-7-18(14-19(16)21)31-15-23-28-20-13-17(24(25,26)27)6-8-22(20)32-23/h2-8,13-14H,9-12,15H2,1H3
InChIKeyFVQGSLABINQMKE-UHFFFAOYSA-N
XLogP5.80
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole with MolForge

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Related Compounds

6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile
CID 44524666
US9714221, Example 175
CID 130233194
5-[1-[7-(Difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
CID 146405577
2-(Naphthalen-2-yloxymethyl)-1,3-benzothiazole
CID 3509268
N-butyl-N-[3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine
CID 14146373
(E)-2-[2-(4-Dibutylaminoethoxyphenyl)ethenyl]benzothiazole
CID 14146386
N-[2,3-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]acetamide
CID 18932074
N-[2-ethyl-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]acetamide
CID 18932360
2-(5-Fluorobenzothiazol-2-ylmethoxy)-7-hydroxynaphthalene
CID 19019454
2-[(3-Aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 19039967
2-[[8-(4-Methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride
CID 22115580
2-[[8-(4-Methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 22115616

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole (CID 22115581) is 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole is CN1CCN(c2cccc3ccc(OCc4nc5cc(C(F)(F)F)ccc5s4)cc23)CC1.
What is the InChIKey of 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is FVQGSLABINQMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3OS/c1-29-9-11-30(12-10-29)21-4-2-3-16-5-7-18(14-19(16)21)31-15-23-28-20-13-17(24(25,26)27)6-8-22(20)32-23/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole?
2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 457.52 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 22115581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).