6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole

C22H22F4N4S — CID 129021521

IUPAC6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole
SMILESCC1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc4ccc(F)cc4s2)CC3)CCN1
InChIInChI=1S/C22H22F4N4S/c1-13-11-29(9-7-27-13)19-5-3-17(22(24,25)26)15-6-8-30(12-16(15)19)21-28-18-4-2-14(23)10-20(18)31-21/h2-5,10,13,27H,6-9,11-12H2,1H3
InChIKeyFSGNBHINJMFOTN-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.82
Rot. Bonds2

About 6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole

6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole (PubChem CID 129021521) has the molecular formula C22H22F4N4S and a molecular weight of 450.51 g/mol. Its IUPAC name is 6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole
PubChem CID129021521
Molecular FormulaC22H22F4N4S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole
SMILESCC1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc4ccc(F)cc4s2)CC3)CCN1
InChIInChI=1S/C22H22F4N4S/c1-13-11-29(9-7-27-13)19-5-3-17(22(24,25)26)15-6-8-30(12-16(15)19)21-28-18-4-2-14(23)10-20(18)31-21/h2-5,10,13,27H,6-9,11-12H2,1H3
InChIKeyFSGNBHINJMFOTN-UHFFFAOYSA-N
XLogP4.82
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole (CID 129021521) is 6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole is CC1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc4ccc(F)cc4s2)CC3)CCN1.
What is the InChIKey of 6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole?
The InChIKey is FSGNBHINJMFOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4S/c1-13-11-29(9-7-27-13)19-5-3-17(22(24,25)26)15-6-8-30(12-16(15)19)21-28-18-4-2-14(23)10-20(18)31-21/h2-5,10,13,27H,6-9,11-12H2,1H3.
What are the key properties of 6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole?
6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole has a molecular weight of 450.51 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 129021521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).