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

C24H28Cl2F3N3O3S — CID 22115580

IUPAC2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride
SMILESCN1CCN(c2cccc3ccc(OCc4nc5cc(C(F)(F)F)ccc5s4)cc23)CC1.Cl.Cl.O.O
InChIInChI=1S/C24H22F3N3OS.2ClH.2H2O/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;2*1H;2*1H2
InChIKeyRMYQQUYBZMBWOS-UHFFFAOYSA-N
MW566.47 g/mol
LogP4.99
Rot. Bonds4

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

2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride (PubChem CID 22115580) has the molecular formula C24H28Cl2F3N3O3S and a molecular weight of 566.47 g/mol. Its IUPAC name is 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride.

Molecular Properties

Compound Name2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride
PubChem CID22115580
Molecular FormulaC24H28Cl2F3N3O3S
Molecular Weight566.47 g/mol
Exact Mass565.12
IUPAC Name2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride
SMILESCN1CCN(c2cccc3ccc(OCc4nc5cc(C(F)(F)F)ccc5s4)cc23)CC1.Cl.Cl.O.O
InChIInChI=1S/C24H22F3N3OS.2ClH.2H2O/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;2*1H;2*1H2
InChIKeyRMYQQUYBZMBWOS-UHFFFAOYSA-N
XLogP4.99
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride?
The IUPAC name of 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride (CID 22115580) is 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride.
What is the SMILES notation for 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride?
The canonical SMILES for 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride is CN1CCN(c2cccc3ccc(OCc4nc5cc(C(F)(F)F)ccc5s4)cc23)CC1.Cl.Cl.O.O.
What is the InChIKey of 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride?
The InChIKey is RMYQQUYBZMBWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3OS.2ClH.2H2O/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;2*1H;2*1H2.
What are the key properties of 2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride?
2-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole;dihydrate;dihydrochloride has a molecular weight of 566.47 g/mol, XLogP of 4.99, 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;dihydrate;dihydrochloride is sourced from PubChem (CID 22115580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).