2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide

C17H25ClN2OS — CID 11551857

IUPAC2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N(C)C)C1
InChIInChI=1S/C17H25ClN2OS/c1-19(2)17(21)12-22-11-14-10-20(3)9-8-16(14)13-4-6-15(18)7-5-13/h4-7,14,16H,8-12H2,1-3H3/t14-,16+/m0/s1
InChIKeyOHRYFAGGXYRPNT-GOEBONIOSA-N
MW340.92 g/mol
LogP3.20
Rot. Bonds5

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

2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide (PubChem CID 11551857) has the molecular formula C17H25ClN2OS and a molecular weight of 340.92 g/mol. Its IUPAC name is 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide
PubChem CID11551857
Molecular FormulaC17H25ClN2OS
Molecular Weight340.92 g/mol
Exact Mass340.14
IUPAC Name2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N(C)C)C1
InChIInChI=1S/C17H25ClN2OS/c1-19(2)17(21)12-22-11-14-10-20(3)9-8-16(14)13-4-6-15(18)7-5-13/h4-7,14,16H,8-12H2,1-3H3/t14-,16+/m0/s1
InChIKeyOHRYFAGGXYRPNT-GOEBONIOSA-N
XLogP3.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide (CID 11551857) is 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide is CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N(C)C)C1.
What is the InChIKey of 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide?
The InChIKey is OHRYFAGGXYRPNT-GOEBONIOSA-N. The full InChI is InChI=1S/C17H25ClN2OS/c1-19(2)17(21)12-22-11-14-10-20(3)9-8-16(14)13-4-6-15(18)7-5-13/h4-7,14,16H,8-12H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide?
2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide has a molecular weight of 340.92 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 11551857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).