2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

C22H21N3O4S — CID 56852159

IUPAC2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
SMILESCN(Cc1ccon1)C(=O)CC1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O
InChIInChI=1S/C22H21N3O4S/c1-24(14-17-9-10-29-23-17)19(26)12-22(16-6-3-2-4-7-16)13-20(27)25(21(22)28)15-18-8-5-11-30-18/h2-11H,12-15H2,1H3
InChIKeyRKZYYVSTRBYWSG-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.98
Rot. Bonds7

About 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide (PubChem CID 56852159) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
PubChem CID56852159
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
SMILESCN(Cc1ccon1)C(=O)CC1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O
InChIInChI=1S/C22H21N3O4S/c1-24(14-17-9-10-29-23-17)19(26)12-22(16-6-3-2-4-7-16)13-20(27)25(21(22)28)15-18-8-5-11-30-18/h2-11H,12-15H2,1H3
InChIKeyRKZYYVSTRBYWSG-UHFFFAOYSA-N
XLogP2.98
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
The IUPAC name of 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide (CID 56852159) is 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide is CN(Cc1ccon1)C(=O)CC1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O.
What is the InChIKey of 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
The InChIKey is RKZYYVSTRBYWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-24(14-17-9-10-29-23-17)19(26)12-22(16-6-3-2-4-7-16)13-20(27)25(21(22)28)15-18-8-5-11-30-18/h2-11H,12-15H2,1H3.
What are the key properties of 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide has a molecular weight of 423.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide is sourced from PubChem (CID 56852159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).