1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione

C27H22N5O5+ — CID 53291656

IUPAC1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
SMILESCN(Cc1c(=O)o[nH][n+]1-c1ccccc1)C1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O
InChIInChI=1S/C27H21N5O5/c1-30(16-22-27(35)37-29-32(22)19-7-3-2-4-8-19)21-15-24(33)31(26(21)34)18-13-11-17(12-14-18)25-28-20-9-5-6-10-23(20)36-25/h2-14,21H,15-16H2,1H3/p+1
InChIKeyVRQPVTMTDMJQHQ-UHFFFAOYSA-O
MW496.50 g/mol
LogP2.82
Rot. Bonds6

About 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione

1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione (PubChem CID 53291656) has the molecular formula C27H22N5O5+ and a molecular weight of 496.50 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
PubChem CID53291656
Molecular FormulaC27H22N5O5+
Molecular Weight496.50 g/mol
Exact Mass496.16
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
SMILESCN(Cc1c(=O)o[nH][n+]1-c1ccccc1)C1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O
InChIInChI=1S/C27H21N5O5/c1-30(16-22-27(35)37-29-32(22)19-7-3-2-4-8-19)21-15-24(33)31(26(21)34)18-13-11-17(12-14-18)25-28-20-9-5-6-10-23(20)36-25/h2-14,21H,15-16H2,1H3/p+1
InChIKeyVRQPVTMTDMJQHQ-UHFFFAOYSA-O
XLogP2.82
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione with MolForge

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Related Compounds

3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 53291776
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
1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
CID 53291624
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
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide
CID 23830780
3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 53291714
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 53291810
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenylacetamide
CID 23915149
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopropylbutanamide
CID 23943070
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 23943140
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 23803496
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-prop-2-enylbenzamide
CID 23832427

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione (CID 53291656) is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione is CN(Cc1c(=O)o[nH][n+]1-c1ccccc1)C1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione?
The InChIKey is VRQPVTMTDMJQHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21N5O5/c1-30(16-22-27(35)37-29-32(22)19-7-3-2-4-8-19)21-15-24(33)31(26(21)34)18-13-11-17(12-14-18)25-28-20-9-5-6-10-23(20)36-25/h2-14,21H,15-16H2,1H3/p+1.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione?
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione has a molecular weight of 496.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 53291656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).