1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione

C23H18N4O3 — CID 5066533

IUPAC1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
SMILESO=C1CC(NCc2cccnc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H18N4O3/c28-21-12-19(25-14-15-4-3-11-24-13-15)23(29)27(21)17-9-7-16(8-10-17)22-26-18-5-1-2-6-20(18)30-22/h1-11,13,19,25H,12,14H2
InChIKeySNIGDLQZCCQJRN-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.31
Rot. Bonds5

About 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione

1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione (PubChem CID 5066533) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
PubChem CID5066533
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
SMILESO=C1CC(NCc2cccnc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H18N4O3/c28-21-12-19(25-14-15-4-3-11-24-13-15)23(29)27(21)17-9-7-16(8-10-17)22-26-18-5-1-2-6-20(18)30-22/h1-11,13,19,25H,12,14H2
InChIKeySNIGDLQZCCQJRN-UHFFFAOYSA-N
XLogP3.31
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 5066691
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione
CID 53295597
(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
CID 97267744
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
CID 2928312
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione
CID 53295415
3-(benzylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2890402
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide
CID 23830780
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1311200
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 125117567
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 23943140
(3R)-3-[(3-fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 1311152
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenylacetamide
CID 23915149

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione (CID 5066533) is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione is O=C1CC(NCc2cccnc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione?
The InChIKey is SNIGDLQZCCQJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-21-12-19(25-14-15-4-3-11-24-13-15)23(29)27(21)17-9-7-16(8-10-17)22-26-18-5-1-2-6-20(18)30-22/h1-11,13,19,25H,12,14H2.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione?
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione has a molecular weight of 398.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 5066533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).