N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide

C20H31FN2O2S — CID 126464901

IUPACN-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(CCO)CC1
InChIInChI=1S/C20H31FN2O2S/c1-22(20(25)9-14-26-2)19(15-16-3-5-18(21)6-4-16)17-7-10-23(11-8-17)12-13-24/h3-6,17,19,24H,7-15H2,1-2H3
InChIKeyRAHZHJGVPNWDFS-UHFFFAOYSA-N
MW382.55 g/mol
LogP2.65
Rot. Bonds9

About N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide

N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 126464901) has the molecular formula C20H31FN2O2S and a molecular weight of 382.55 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
PubChem CID126464901
Molecular FormulaC20H31FN2O2S
Molecular Weight382.55 g/mol
Exact Mass382.21
IUPAC NameN-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(CCO)CC1
InChIInChI=1S/C20H31FN2O2S/c1-22(20(25)9-14-26-2)19(15-16-3-5-18(21)6-4-16)17-7-10-23(11-8-17)12-13-24/h3-6,17,19,24H,7-15H2,1-2H3
InChIKeyRAHZHJGVPNWDFS-UHFFFAOYSA-N
XLogP2.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide (CID 126464901) is N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide is CSCCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(CCO)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
The InChIKey is RAHZHJGVPNWDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O2S/c1-22(20(25)9-14-26-2)19(15-16-3-5-18(21)6-4-16)17-7-10-23(11-8-17)12-13-24/h3-6,17,19,24H,7-15H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 382.55 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 126464901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).