(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide

C22H24N2O2S — CID 25487819

IUPAC(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESC=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NCCSCc1ccc(C)cc1
InChIInChI=1S/C22H24N2O2S/c1-15-8-10-18(11-9-15)14-27-13-12-23-21(25)17(3)24-16(2)19-6-4-5-7-20(19)22(24)26/h4-11,17H,2,12-14H2,1,3H3,(H,23,25)/t17-/m0/s1
InChIKeyPDFPGFBMJFCPPB-KRWDZBQOSA-N
MW380.51 g/mol
LogP3.86
Rot. Bonds7

About (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide

(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 25487819) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
PubChem CID25487819
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESC=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NCCSCc1ccc(C)cc1
InChIInChI=1S/C22H24N2O2S/c1-15-8-10-18(11-9-15)14-27-13-12-23-21(25)17(3)24-16(2)19-6-4-5-7-20(19)22(24)26/h4-11,17H,2,12-14H2,1,3H3,(H,23,25)/t17-/m0/s1
InChIKeyPDFPGFBMJFCPPB-KRWDZBQOSA-N
XLogP3.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide 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

(2R)-N-(3,3-diphenylpropyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 25493592
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 55379953
N-butan-2-yl-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 47137532
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
CID 108537941
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51417174
(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 51930461
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 19165323
2-(1,3-dioxoisoindol-2-yl)-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 2926881
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 8003176
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132667453
2-(4-tert-butylphenoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 21367134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide (CID 25487819) is (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide is C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NCCSCc1ccc(C)cc1.
What is the InChIKey of (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is PDFPGFBMJFCPPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-15-8-10-18(11-9-15)14-27-13-12-23-21(25)17(3)24-16(2)19-6-4-5-7-20(19)22(24)26/h4-11,17H,2,12-14H2,1,3H3,(H,23,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 380.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 25487819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).