1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone

C20H26N2O2S — CID 97487134

IUPAC1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](OCc2csc(C)n2)[C@@H](Cc2cccc(C)c2)C1
InChIInChI=1S/C20H26N2O2S/c1-14-5-4-6-17(9-14)10-18-11-22(16(3)23)8-7-20(18)24-12-19-13-25-15(2)21-19/h4-6,9,13,18,20H,7-8,10-12H2,1-3H3/t18-,20+/m0/s1
InChIKeyOPBXHTWOMMPKSB-AZUAARDMSA-N
MW358.51 g/mol
LogP3.76
Rot. Bonds5

About 1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone

1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone (PubChem CID 97487134) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone
PubChem CID97487134
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](OCc2csc(C)n2)[C@@H](Cc2cccc(C)c2)C1
InChIInChI=1S/C20H26N2O2S/c1-14-5-4-6-17(9-14)10-18-11-22(16(3)23)8-7-20(18)24-12-19-13-25-15(2)21-19/h4-6,9,13,18,20H,7-8,10-12H2,1-3H3/t18-,20+/m0/s1
InChIKeyOPBXHTWOMMPKSB-AZUAARDMSA-N
XLogP3.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R,4S)-3-[(4-methoxyphenyl)methyl]-1-methylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 125187099
4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 155874533
4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 155874602
(3R,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 125219843
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 125230007
(3S,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 97422444
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 124795000
[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97422417
4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 124812608
[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97422435
[(3R,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124794762
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422768

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone (CID 97487134) is 1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone is CC(=O)N1CC[C@@H](OCc2csc(C)n2)[C@@H](Cc2cccc(C)c2)C1.
What is the InChIKey of 1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone?
The InChIKey is OPBXHTWOMMPKSB-AZUAARDMSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-14-5-4-6-17(9-14)10-18-11-22(16(3)23)8-7-20(18)24-12-19-13-25-15(2)21-19/h4-6,9,13,18,20H,7-8,10-12H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone?
1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone has a molecular weight of 358.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 97487134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).