2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

C18H22F3N3O3S — CID 127022578

IUPAC2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(c2nnc(C)s2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3OS.C2HF3O2/c1-12-17-18-16(21-12)19-9-8-15(20-2)14(11-19)10-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-15H,8-11H2,1-2H3;(H,6,7)/t14-,15-;/m0./s1
InChIKeyQIVOPPXMAJZUFQ-YYLIZZNMSA-N
MW417.45 g/mol
LogP3.56
Rot. Bonds4

About 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (PubChem CID 127022578) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
PubChem CID127022578
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(c2nnc(C)s2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3OS.C2HF3O2/c1-12-17-18-16(21-12)19-9-8-15(20-2)14(11-19)10-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-15H,8-11H2,1-2H3;(H,6,7)/t14-,15-;/m0./s1
InChIKeyQIVOPPXMAJZUFQ-YYLIZZNMSA-N
XLogP3.56
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (CID 127022578) is 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(c2nnc(C)s2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is QIVOPPXMAJZUFQ-YYLIZZNMSA-N. The full InChI is InChI=1S/C16H21N3OS.C2HF3O2/c1-12-17-18-16(21-12)19-9-8-15(20-2)14(11-19)10-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-15H,8-11H2,1-2H3;(H,6,7)/t14-,15-;/m0./s1.
What are the key properties of 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 417.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).