2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

C24H33F9N4O6S — CID 155858032

IUPAC2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C[C@@H]2CCC[C@@H]3CN(Cc4nccs4)C[C@@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4S.3C2HF3O2/c1-20-6-8-21(9-7-20)11-15-3-2-4-16-12-22(13-17(15)16)14-18-19-5-10-23-18;3*3-2(4,5)1(6)7/h5,10,15-17H,2-4,6-9,11-14H2,1H3;3*(H,6,7)/t15-,16+,17+;;;/m0.../s1
InChIKeyKDORROBYCTXDCD-XEHGWNEPSA-N
MW676.60 g/mol
LogP4.14
Rot. Bonds4

About 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155858032) has the molecular formula C24H33F9N4O6S and a molecular weight of 676.60 g/mol. Its IUPAC name is 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID155858032
Molecular FormulaC24H33F9N4O6S
Molecular Weight676.60 g/mol
Exact Mass676.20
IUPAC Name2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C[C@@H]2CCC[C@@H]3CN(Cc4nccs4)C[C@@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4S.3C2HF3O2/c1-20-6-8-21(9-7-20)11-15-3-2-4-16-12-22(13-17(15)16)14-18-19-5-10-23-18;3*3-2(4,5)1(6)7/h5,10,15-17H,2-4,6-9,11-14H2,1H3;3*(H,6,7)/t15-,16+,17+;;;/m0.../s1
InChIKeyKDORROBYCTXDCD-XEHGWNEPSA-N
XLogP4.14
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.60
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 155858032) is 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is CN1CCN(C[C@@H]2CCC[C@@H]3CN(Cc4nccs4)C[C@@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KDORROBYCTXDCD-XEHGWNEPSA-N. The full InChI is InChI=1S/C18H30N4S.3C2HF3O2/c1-20-6-8-21(9-7-20)11-15-3-2-4-16-12-22(13-17(15)16)14-18-19-5-10-23-18;3*3-2(4,5)1(6)7/h5,10,15-17H,2-4,6-9,11-14H2,1H3;3*(H,6,7)/t15-,16+,17+;;;/m0.../s1.
What are the key properties of 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 676.60 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155858032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).