N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide

C29H27N3O4S — CID 23101363

IUPACN-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1
InChIInChI=1S/C29H27N3O4S/c1-29(2,3)17-25(33)30-19-10-14-21(15-11-19)37-24-16-26(34)32(28(24)35)20-12-8-18(9-13-20)27-31-22-6-4-5-7-23(22)36-27/h4-15,24H,16-17H2,1-3H3,(H,30,33)
InChIKeyJLKCKIGNBIFESH-UHFFFAOYSA-N
MW513.62 g/mol
LogP6.29
Rot. Bonds6

About N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 23101363) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID23101363
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC NameN-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1
InChIInChI=1S/C29H27N3O4S/c1-29(2,3)17-25(33)30-19-10-14-21(15-11-19)37-24-16-26(34)32(28(24)35)20-12-8-18(9-13-20)27-31-22-6-4-5-7-23(22)36-27/h4-15,24H,16-17H2,1-3H3,(H,30,33)
InChIKeyJLKCKIGNBIFESH-UHFFFAOYSA-N
XLogP6.29
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide 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

(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1311200
N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 21167600
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23097307
N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22781255
N-[(Z)-3-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21173088
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
CID 2928312
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418
N-[(Z)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 99679677
N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 99679357
N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057537
N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 99679524

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 23101363) is N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is JLKCKIGNBIFESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-29(2,3)17-25(33)30-19-10-14-21(15-11-19)37-24-16-26(34)32(28(24)35)20-12-8-18(9-13-20)27-31-22-6-4-5-7-23(22)36-27/h4-15,24H,16-17H2,1-3H3,(H,30,33).
What are the key properties of N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 513.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23101363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).