3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione

C22H21ClN4O3 — CID 178099418

IUPAC3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(N3CCN(c4cccc5ocnc45)CC3)c2Cl)C(=O)N1
InChIInChI=1S/C22H21ClN4O3/c23-20-14(15-7-8-19(28)25-22(15)29)3-1-4-16(20)26-9-11-27(12-10-26)17-5-2-6-18-21(17)24-13-30-18/h1-6,13,15H,7-12H2,(H,25,28,29)
InChIKeyDDKCLRBPAUSZPG-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.33
Rot. Bonds3

About 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione

3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione (PubChem CID 178099418) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione
PubChem CID178099418
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(N3CCN(c4cccc5ocnc45)CC3)c2Cl)C(=O)N1
InChIInChI=1S/C22H21ClN4O3/c23-20-14(15-7-8-19(28)25-22(15)29)3-1-4-16(20)26-9-11-27(12-10-26)17-5-2-6-18-21(17)24-13-30-18/h1-6,13,15H,7-12H2,(H,25,28,29)
InChIKeyDDKCLRBPAUSZPG-UHFFFAOYSA-N
XLogP3.33
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]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-[2-chloro-3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099235
3-[2-chloro-3-[4-(2-ethoxy-3-pyridinyl)piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099384
3-[2-chloro-3-[4-(1,6-dimethyl-2-oxo-3-pyridinyl)piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099434
3-[2-chloro-3-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099268
3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099186
tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178099304
(3S)-3-[4-(azetidin-1-yl)-2-chloro-3-methoxyphenyl]piperidine-2,6-dione
CID 174105678
3-[2-chloro-3-[4-[1-(2-oxopiperidin-1-yl)cyclopropyl]phenyl]phenyl]piperidine-2,6-dione
CID 171846191
(3S)-3-[4-(azetidin-1-yl)-2-chlorophenyl]piperidine-2,6-dione
CID 174105700
3-(2-hydroxyphenyl)piperidine-2,6-dione
CID 171127243
3-[2-chloro-3-[6-[(2-oxo-1,3-oxazinan-3-yl)methyl]-3-pyridinyl]phenyl]piperidine-2,6-dione
CID 171845879
3-[2-chloro-3-[1-(oxan-2-yl)triazol-4-yl]phenyl]piperidine-2,6-dione
CID 178070637

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione (CID 178099418) is 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione is O=C1CCC(c2cccc(N3CCN(c4cccc5ocnc45)CC3)c2Cl)C(=O)N1.
What is the InChIKey of 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione?
The InChIKey is DDKCLRBPAUSZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c23-20-14(15-7-8-19(28)25-22(15)29)3-1-4-16(20)26-9-11-27(12-10-26)17-5-2-6-18-21(17)24-13-30-18/h1-6,13,15H,7-12H2,(H,25,28,29).
What are the key properties of 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione?
3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione has a molecular weight of 424.89 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 178099418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).