2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

C27H23N3O4S — CID 23916943

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)CSc3nc4ccccc4o3)C2=O)cc1
InChIInChI=1S/C27H23N3O4S/c1-18-11-13-20(14-12-18)30-24(31)15-22(26(30)33)29(16-19-7-3-2-4-8-19)25(32)17-35-27-28-21-9-5-6-10-23(21)34-27/h2-14,22H,15-17H2,1H3
InChIKeyBNOZZLLMSGWYFD-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.59
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 23916943) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
PubChem CID23916943
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)CSc3nc4ccccc4o3)C2=O)cc1
InChIInChI=1S/C27H23N3O4S/c1-18-11-13-20(14-12-18)30-24(31)15-22(26(30)33)29(16-19-7-3-2-4-8-19)25(32)17-35-27-28-21-9-5-6-10-23(21)34-27/h2-14,22H,15-17H2,1H3
InChIKeyBNOZZLLMSGWYFD-UHFFFAOYSA-N
XLogP4.59
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23832747
N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23915049
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 23803496
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 23803944
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide
CID 23998836
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenylacetamide
CID 23943061
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23915145
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-propan-2-ylacetamide
CID 52888357
N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 23972949
N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23972954
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-prop-2-enylbenzamide
CID 23832427
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 3710802

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 23916943) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is Cc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)CSc3nc4ccccc4o3)C2=O)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The InChIKey is BNOZZLLMSGWYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-18-11-13-20(14-12-18)30-24(31)15-22(26(30)33)29(16-19-7-3-2-4-8-19)25(32)17-35-27-28-21-9-5-6-10-23(21)34-27/h2-14,22H,15-17H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 23916943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).