[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C18H22N2O2S — CID 97422417

IUPAC[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCO[C@@H]1CCN(C(=O)c2csc(C)n2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-13-19-16(12-23-13)18(21)20-9-8-17(22-2)15(11-20)10-14-6-4-3-5-7-14/h3-7,12,15,17H,8-11H2,1-2H3/t15-,17+/m0/s1
InChIKeyXJQHJXJRGFBDER-DOTOQJQBSA-N
MW330.45 g/mol
LogP3.17
Rot. Bonds4

About [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 97422417) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID97422417
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCO[C@@H]1CCN(C(=O)c2csc(C)n2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-13-19-16(12-23-13)18(21)20-9-8-17(22-2)15(11-20)10-14-6-4-3-5-7-14/h3-7,12,15,17H,8-11H2,1-2H3/t15-,17+/m0/s1
InChIKeyXJQHJXJRGFBDER-DOTOQJQBSA-N
XLogP3.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 97422477
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(furan-2-yl)methanone
CID 124790949
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 124790552
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(3-methoxyphenyl)methanone
CID 124788856
[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 124796594
1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone
CID 124788434
[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 97423391
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422757
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-2-ylmethanone
CID 124801072
[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 97422813
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 114801324
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 80667838

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 97422417) is [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is CO[C@@H]1CCN(C(=O)c2csc(C)n2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is XJQHJXJRGFBDER-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-19-16(12-23-13)18(21)20-9-8-17(22-2)15(11-20)10-14-6-4-3-5-7-14/h3-7,12,15,17H,8-11H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 330.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97422417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).