3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C21H26N4O5 — CID 176736401

IUPAC3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
SMILESCC(C)C(=O)N1CCN(Cc2cccc3c2oc(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C21H26N4O5/c1-13(2)20(28)24-10-8-23(9-11-24)12-14-4-3-5-15-18(14)30-21(29)25(15)16-6-7-17(26)22-19(16)27/h3-5,13,16H,6-12H2,1-2H3,(H,22,26,27)
InChIKeyYTPCKGKVLFKQSW-UHFFFAOYSA-N
MW414.46 g/mol
LogP0.87
Rot. Bonds4

About 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 176736401) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
PubChem CID176736401
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
SMILESCC(C)C(=O)N1CCN(Cc2cccc3c2oc(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C21H26N4O5/c1-13(2)20(28)24-10-8-23(9-11-24)12-14-4-3-5-15-18(14)30-21(29)25(15)16-6-7-17(26)22-19(16)27/h3-5,13,16H,6-12H2,1-2H3,(H,22,26,27)
InChIKeyYTPCKGKVLFKQSW-UHFFFAOYSA-N
XLogP0.87
TPSA104.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-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

3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 171781790
3-(7-hydroxy-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155177543
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
CID 170978800
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 138695883
2-methylbutane;3-(2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 167594496
tert-butyl N-[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propyl]carbamate
CID 138694928
tert-butyl-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethyl]carbamic acid
CID 138695486
3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 176558678
1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde
CID 168874674
3-[3-methyl-4-[[4-(methylamino)piperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138696058
3-(2-oxo-4-propan-2-yl-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 163611115
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate
CID 156861046

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 176736401) is 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CC(C)C(=O)N1CCN(Cc2cccc3c2oc(=O)n3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The InChIKey is YTPCKGKVLFKQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-13(2)20(28)24-10-8-23(9-11-24)12-14-4-3-5-15-18(14)30-21(29)25(15)16-6-7-17(26)22-19(16)27/h3-5,13,16H,6-12H2,1-2H3,(H,22,26,27).
What are the key properties of 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 414.46 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176736401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).