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

C22H32FN3O3S — CID 126464164

IUPACN-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)C(Cc1ccccc1F)C1CCN(C(=O)CNC(C)=O)CC1
InChIInChI=1S/C22H32FN3O3S/c1-16(27)24-15-22(29)26-11-8-17(9-12-26)20(25(2)21(28)10-13-30-3)14-18-6-4-5-7-19(18)23/h4-7,17,20H,8-15H2,1-3H3,(H,24,27)
InChIKeyVAVXSLQPXKLAKU-UHFFFAOYSA-N
MW437.58 g/mol
LogP2.32
Rot. Bonds9

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

N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 126464164) has the molecular formula C22H32FN3O3S and a molecular weight of 437.58 g/mol. Its IUPAC name is N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
PubChem CID126464164
Molecular FormulaC22H32FN3O3S
Molecular Weight437.58 g/mol
Exact Mass437.21
IUPAC NameN-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)C(Cc1ccccc1F)C1CCN(C(=O)CNC(C)=O)CC1
InChIInChI=1S/C22H32FN3O3S/c1-16(27)24-15-22(29)26-11-8-17(9-12-26)20(25(2)21(28)10-13-30-3)14-18-6-4-5-7-19(18)23/h4-7,17,20H,8-15H2,1-3H3,(H,24,27)
InChIKeyVAVXSLQPXKLAKU-UHFFFAOYSA-N
XLogP2.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide (CID 126464164) is N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide is CSCCC(=O)N(C)C(Cc1ccccc1F)C1CCN(C(=O)CNC(C)=O)CC1.
What is the InChIKey of N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
The InChIKey is VAVXSLQPXKLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O3S/c1-16(27)24-15-22(29)26-11-8-17(9-12-26)20(25(2)21(28)10-13-30-3)14-18-6-4-5-7-19(18)23/h4-7,17,20H,8-15H2,1-3H3,(H,24,27).
What are the key properties of N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 437.58 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 126464164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).