2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid

C20H26N2O7S — CID 155400572

IUPAC2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCSc1cccc2c1CN(C1CCC(=O)NC1=O)COC2
InChIInChI=1S/C20H26N2O7S/c23-18-5-4-16(20(26)21-18)22-10-15-14(11-29-13-22)2-1-3-17(15)30-9-8-27-6-7-28-12-19(24)25/h1-3,16H,4-13H2,(H,24,25)(H,21,23,26)
InChIKeySQHSBHOKSCHADW-UHFFFAOYSA-N
MW438.50 g/mol
LogP0.99
Rot. Bonds10

About 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid

2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid (PubChem CID 155400572) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid
PubChem CID155400572
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCSc1cccc2c1CN(C1CCC(=O)NC1=O)COC2
InChIInChI=1S/C20H26N2O7S/c23-18-5-4-16(20(26)21-18)22-10-15-14(11-29-13-22)2-1-3-17(15)30-9-8-27-6-7-28-12-19(24)25/h1-3,16H,4-13H2,(H,24,25)(H,21,23,26)
InChIKeySQHSBHOKSCHADW-UHFFFAOYSA-N
XLogP0.99
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid 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

2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid
CID 151379505
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351805
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153351918
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]acetic acid
CID 150803876
3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175669276
2-[2-(2-aminoethoxy)ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 121395621
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonylethoxy]ethoxy]acetic acid
CID 153351889

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid (CID 155400572) is 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCSc1cccc2c1CN(C1CCC(=O)NC1=O)COC2.
What is the InChIKey of 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid?
The InChIKey is SQHSBHOKSCHADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7S/c23-18-5-4-16(20(26)21-18)22-10-15-14(11-29-13-22)2-1-3-17(15)30-9-8-27-6-7-28-12-19(24)25/h1-3,16H,4-13H2,(H,24,25)(H,21,23,26).
What are the key properties of 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid?
2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid has a molecular weight of 438.50 g/mol, XLogP of 0.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 155400572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).