2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide

C16H23ClN2OS — CID 11551598

IUPAC2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide
SMILESCNC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2OS/c1-18-16(20)11-21-10-13-9-19(2)8-7-15(13)12-3-5-14(17)6-4-12/h3-6,13,15H,7-11H2,1-2H3,(H,18,20)/t13-,15+/m1/s1
InChIKeyLLLFWZQWZWPGBA-HIFRSBDPSA-N
MW326.89 g/mol
LogP2.85
Rot. Bonds5

About 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide

2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide (PubChem CID 11551598) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide
PubChem CID11551598
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide
SMILESCNC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2OS/c1-18-16(20)11-21-10-13-9-19(2)8-7-15(13)12-3-5-14(17)6-4-12/h3-6,13,15H,7-11H2,1-2H3,(H,18,20)/t13-,15+/m1/s1
InChIKeyLLLFWZQWZWPGBA-HIFRSBDPSA-N
XLogP2.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide (CID 11551598) is 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide is CNC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide?
The InChIKey is LLLFWZQWZWPGBA-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c1-18-16(20)11-21-10-13-9-19(2)8-7-15(13)12-3-5-14(17)6-4-12/h3-6,13,15H,7-11H2,1-2H3,(H,18,20)/t13-,15+/m1/s1.
What are the key properties of 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide?
2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide has a molecular weight of 326.89 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide is sourced from PubChem (CID 11551598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).