2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

C15H22N2OS — CID 170744729

IUPAC2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILES[2H]C([2H])([2H])C(c1nc2c(s1)CC1(CCNCC1)CC2=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C15H22N2OS/c1-14(2,3)13-17-12-10(18)8-15(9-11(12)19-13)4-6-16-7-5-15/h16H,4-9H2,1-3H3/i1D3,2D3,3D3
InChIKeyZUSGOJJQDGMZCT-GQALSZNTSA-N
MW287.48 g/mol
LogP2.94
Rot. Bonds

About 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744729) has the molecular formula C15H22N2OS and a molecular weight of 287.48 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744729
Molecular FormulaC15H22N2OS
Molecular Weight287.48 g/mol
Exact Mass287.20
IUPAC Name2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILES[2H]C([2H])([2H])C(c1nc2c(s1)CC1(CCNCC1)CC2=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C15H22N2OS/c1-14(2,3)13-17-12-10(18)8-15(9-11(12)19-13)4-6-16-7-5-15/h16H,4-9H2,1-3H3/i1D3,2D3,3D3
InChIKeyZUSGOJJQDGMZCT-GQALSZNTSA-N
XLogP2.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744729) is 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is [2H]C([2H])([2H])C(c1nc2c(s1)CC1(CCNCC1)CC2=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is ZUSGOJJQDGMZCT-GQALSZNTSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-14(2,3)13-17-12-10(18)8-15(9-11(12)19-13)4-6-16-7-5-15/h16H,4-9H2,1-3H3/i1D3,2D3,3D3.
What are the key properties of 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 287.48 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).