(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide

C14H20FN3OS — CID 25134251

IUPAC(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide
SMILESO=C(NCCS)[C@@H]1CN(Cc2ccc(F)cc2)CCN1
InChIInChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1
InChIKeyCEXXKSSFAKABEN-ZDUSSCGKSA-N
MW297.40 g/mol
LogP0.65
Rot. Bonds5

About (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide

(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide (PubChem CID 25134251) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide
PubChem CID25134251
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide
SMILESO=C(NCCS)[C@@H]1CN(Cc2ccc(F)cc2)CCN1
InChIInChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1
InChIKeyCEXXKSSFAKABEN-ZDUSSCGKSA-N
XLogP0.65
TPSA44.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide 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 (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide (CID 25134251) is (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide is O=C(NCCS)[C@@H]1CN(Cc2ccc(F)cc2)CCN1.
What is the InChIKey of (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide?
The InChIKey is CEXXKSSFAKABEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1.
What are the key properties of (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide?
(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide has a molecular weight of 297.40 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 25134251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).