N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine

C20H31FN2S — CID 45219957

IUPACN-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine
SMILESCN(CC1CCCN(CCc2ccccc2F)C1)C1CCSCC1
InChIInChI=1S/C20H31FN2S/c1-22(19-9-13-24-14-10-19)15-17-5-4-11-23(16-17)12-8-18-6-2-3-7-20(18)21/h2-3,6-7,17,19H,4-5,8-16H2,1H3
InChIKeyOSRWTTKQWWVUQZ-UHFFFAOYSA-N
MW350.55 g/mol
LogP3.91
Rot. Bonds6

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

N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine (PubChem CID 45219957) has the molecular formula C20H31FN2S and a molecular weight of 350.55 g/mol. Its IUPAC name is N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine.

Molecular Properties

Compound NameN-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine
PubChem CID45219957
Molecular FormulaC20H31FN2S
Molecular Weight350.55 g/mol
Exact Mass350.22
IUPAC NameN-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine
SMILESCN(CC1CCCN(CCc2ccccc2F)C1)C1CCSCC1
InChIInChI=1S/C20H31FN2S/c1-22(19-9-13-24-14-10-19)15-17-5-4-11-23(16-17)12-8-18-6-2-3-7-20(18)21/h2-3,6-7,17,19H,4-5,8-16H2,1H3
InChIKeyOSRWTTKQWWVUQZ-UHFFFAOYSA-N
XLogP3.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine 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-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine?
The IUPAC name of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine (CID 45219957) is N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine.
What is the SMILES notation for N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine?
The canonical SMILES for N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine is CN(CC1CCCN(CCc2ccccc2F)C1)C1CCSCC1.
What is the InChIKey of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine?
The InChIKey is OSRWTTKQWWVUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2S/c1-22(19-9-13-24-14-10-19)15-17-5-4-11-23(16-17)12-8-18-6-2-3-7-20(18)21/h2-3,6-7,17,19H,4-5,8-16H2,1H3.
What are the key properties of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine?
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine has a molecular weight of 350.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylthian-4-amine is sourced from PubChem (CID 45219957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).