1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one

C15H21FN2OS — CID 166203322

IUPAC1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
SMILESCC(N)C1CCN(C(=O)CCSc2ccccc2F)C1
InChIInChI=1S/C15H21FN2OS/c1-11(17)12-6-8-18(10-12)15(19)7-9-20-14-5-3-2-4-13(14)16/h2-5,11-12H,6-10,17H2,1H3
InChIKeyZXOAPAUCHVOWID-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.50
Rot. Bonds5

About 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one

1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one (PubChem CID 166203322) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
PubChem CID166203322
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
SMILESCC(N)C1CCN(C(=O)CCSc2ccccc2F)C1
InChIInChI=1S/C15H21FN2OS/c1-11(17)12-6-8-18(10-12)15(19)7-9-20-14-5-3-2-4-13(14)16/h2-5,11-12H,6-10,17H2,1H3
InChIKeyZXOAPAUCHVOWID-UHFFFAOYSA-N
XLogP2.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 119411466
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119411465
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918300
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 55179362
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
2-[1-[3-(2-fluorophenyl)sulfanylpropanoyl]azetidin-3-yl]acetic acid
CID 64605784
N-(2-aminoethyl)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 119480930
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 120807569
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one
CID 99632440
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 115875074

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one (CID 166203322) is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one is CC(N)C1CCN(C(=O)CCSc2ccccc2F)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
The InChIKey is ZXOAPAUCHVOWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-11(17)12-6-8-18(10-12)15(19)7-9-20-14-5-3-2-4-13(14)16/h2-5,11-12H,6-10,17H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one has a molecular weight of 296.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 166203322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).