(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

C27H19N3O5S — CID 55943248

IUPAC(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H19N3O5S/c31-24(29-27-28-20(14-36-27)17-10-11-22-23(13-17)35-15-34-22)21(12-16-6-2-1-3-7-16)30-25(32)18-8-4-5-9-19(18)26(30)33/h1-11,13-14,21H,12,15H2,(H,28,29,31)/t21-/m0/s1
InChIKeyUTJXAGIHOKWUHD-NRFANRHFSA-N
MW497.53 g/mol
LogP4.38
Rot. Bonds6

About (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (PubChem CID 55943248) has the molecular formula C27H19N3O5S and a molecular weight of 497.53 g/mol. Its IUPAC name is (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
PubChem CID55943248
Molecular FormulaC27H19N3O5S
Molecular Weight497.53 g/mol
Exact Mass497.10
IUPAC Name(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H19N3O5S/c31-24(29-27-28-20(14-36-27)17-10-11-22-23(13-17)35-15-34-22)21(12-16-6-2-1-3-7-16)30-25(32)18-8-4-5-9-19(18)26(30)33/h1-11,13-14,21H,12,15H2,(H,28,29,31)/t21-/m0/s1
InChIKeyUTJXAGIHOKWUHD-NRFANRHFSA-N
XLogP4.38
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide 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)-2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
CID 2487274
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 4005296
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19177049
(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 41079726
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19177050
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19197245
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 39072128
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4885143
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 124526457
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 30734052
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-phenoxypropanamide
CID 30728939

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (CID 55943248) is (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The InChIKey is UTJXAGIHOKWUHD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H19N3O5S/c31-24(29-27-28-20(14-36-27)17-10-11-22-23(13-17)35-15-34-22)21(12-16-6-2-1-3-7-16)30-25(32)18-8-4-5-9-19(18)26(30)33/h1-11,13-14,21H,12,15H2,(H,28,29,31)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide has a molecular weight of 497.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 55943248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).