3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

C21H21N3O3S — CID 2979135

IUPAC3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C21H21N3O3S/c25-19-12-17(21(26)24(19)13-15-4-3-11-28-15)23-9-7-14(8-10-23)20-22-16-5-1-2-6-18(16)27-20/h1-6,11,14,17H,7-10,12-13H2
InChIKeyHNDWFGSXQQWWHK-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.40
Rot. Bonds4

About 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 2979135) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
PubChem CID2979135
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C21H21N3O3S/c25-19-12-17(21(26)24(19)13-15-4-3-11-28-15)23-9-7-14(8-10-23)20-22-16-5-1-2-6-18(16)27-20/h1-6,11,14,17H,7-10,12-13H2
InChIKeyHNDWFGSXQQWWHK-UHFFFAOYSA-N
XLogP3.40
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione 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

Fba 185
CID 17867
N-[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]-2-thiophenecarboxamide
CID 714050
2-[[5-Methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 5309315
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 71624117
(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71624483
(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide
CID 71625897
(2S,4R)-1-acetyl-4-(benzenesulfinyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71625898
3-[4-(1,3-Benzoxazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 2983995
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 9038315
1-{[5-Methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-(pyrrolidin-1-ylcarbonyl)piperidine
CID 16188686
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(thiophen-2-yl)acetamide
CID 728446
N-[3-(1,3-benzoxazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 46925888

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (CID 2979135) is 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1Cc1cccs1.
What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is HNDWFGSXQQWWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-19-12-17(21(26)24(19)13-15-4-3-11-28-15)23-9-7-14(8-10-23)20-22-16-5-1-2-6-18(16)27-20/h1-6,11,14,17H,7-10,12-13H2.
What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 395.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2979135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).