2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid

C20H21NO3S — CID 87950783

IUPAC2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid
SMILESO=C(S)C[C@H]1CCN(Cc2ccc(Oc3ccccc3)cc2)C(=O)C1
InChIInChI=1S/C20H21NO3S/c22-19-12-16(13-20(23)25)10-11-21(19)14-15-6-8-18(9-7-15)24-17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,23,25)/t16-/m0/s1
InChIKeyLGJFYIHLWWPXPS-INIZCTEOSA-N
MW355.46 g/mol
LogP4.06
Rot. Bonds6

About 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid

2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid (PubChem CID 87950783) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid
PubChem CID87950783
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid
SMILESO=C(S)C[C@H]1CCN(Cc2ccc(Oc3ccccc3)cc2)C(=O)C1
InChIInChI=1S/C20H21NO3S/c22-19-12-16(13-20(23)25)10-11-21(19)14-15-6-8-18(9-7-15)24-17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,23,25)/t16-/m0/s1
InChIKeyLGJFYIHLWWPXPS-INIZCTEOSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid 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-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
CID 22292869
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
1,4-dibenzylpiperidin-2-one
CID 57246894
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate
CID 22292937
3-(2-oxopropyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 22292880
2-(cyclopropylmethylamino)-N-[(4-phenoxyphenyl)methyl]acetamide;hydrochloride
CID 119725146
(4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 87950544
4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
CID 22292875
(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163143178
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22680608

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid?
The IUPAC name of 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid (CID 87950783) is 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid.
What is the SMILES notation for 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid?
The canonical SMILES for 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid is O=C(S)C[C@H]1CCN(Cc2ccc(Oc3ccccc3)cc2)C(=O)C1.
What is the InChIKey of 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid?
The InChIKey is LGJFYIHLWWPXPS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21NO3S/c22-19-12-16(13-20(23)25)10-11-21(19)14-15-6-8-18(9-7-15)24-17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,23,25)/t16-/m0/s1.
What are the key properties of 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid?
2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid has a molecular weight of 355.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid is sourced from PubChem (CID 87950783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).