3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

C22H24F3N3OS2 — CID 15166420

IUPAC3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24F3N3OS2/c23-22(24,25)29-17-6-7-19-20(14-17)31-21(26)28(19)12-13-30-18-8-10-27(11-9-18)15-16-4-2-1-3-5-16/h1-7,14,18,26H,8-13,15H2/b26-21-
InChIKeyHKWJZFILBVLISW-QLYXXIJNSA-N
MW467.58 g/mol
LogP5.48
Rot. Bonds7

About 3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 15166420) has the molecular formula C22H24F3N3OS2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID15166420
Molecular FormulaC22H24F3N3OS2
Molecular Weight467.58 g/mol
Exact Mass467.13
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24F3N3OS2/c23-22(24,25)29-17-6-7-19-20(14-17)31-21(26)28(19)12-13-30-18-8-10-27(11-9-18)15-16-4-2-1-3-5-16/h1-7,14,18,26H,8-13,15H2/b26-21-
InChIKeyHKWJZFILBVLISW-QLYXXIJNSA-N
XLogP5.48
TPSA41.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 15166420) is 3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is HKWJZFILBVLISW-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H24F3N3OS2/c23-22(24,25)29-17-6-7-19-20(14-17)31-21(26)28(19)12-13-30-18-8-10-27(11-9-18)15-16-4-2-1-3-5-16/h1-7,14,18,26H,8-13,15H2/b26-21-.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 467.58 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 15166420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).