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

C17H22N2OS — CID 97422376

IUPAC2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESCO[C@@H]1CCN(Cc2nccs2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H22N2OS/c1-20-16-7-9-19(13-17-18-8-10-21-17)12-15(16)11-14-5-3-2-4-6-14/h2-6,8,10,15-16H,7,9,11-13H2,1H3/t15-,16+/m0/s1
InChIKeyXPPWZDFPNOPESY-JKSUJKDBSA-N
MW302.44 g/mol
LogP3.22
Rot. Bonds5

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

2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 97422376) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID97422376
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESCO[C@@H]1CCN(Cc2nccs2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H22N2OS/c1-20-16-7-9-19(13-17-18-8-10-21-17)12-15(16)11-14-5-3-2-4-6-14/h2-6,8,10,15-16H,7,9,11-13H2,1H3/t15-,16+/m0/s1
InChIKeyXPPWZDFPNOPESY-JKSUJKDBSA-N
XLogP3.22
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole (CID 97422376) is 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole is CO[C@@H]1CCN(Cc2nccs2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is XPPWZDFPNOPESY-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-20-16-7-9-19(13-17-18-8-10-21-17)12-15(16)11-14-5-3-2-4-6-14/h2-6,8,10,15-16H,7,9,11-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole?
2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 302.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97422376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).