1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione

C18H14N4O4 — CID 168560585

IUPAC1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc3oc(-c4ccccn4)nc3c2)C(=O)N1CCO
InChIInChI=1S/C18H14N4O4/c23-8-7-22-16(24)10-14(18(22)25)20-11-4-5-15-13(9-11)21-17(26-15)12-3-1-2-6-19-12/h1-6,9-10,20,23H,7-8H2
InChIKeyLEDIJEMPEYUUDX-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.55
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione (PubChem CID 168560585) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione
PubChem CID168560585
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc3oc(-c4ccccn4)nc3c2)C(=O)N1CCO
InChIInChI=1S/C18H14N4O4/c23-8-7-22-16(24)10-14(18(22)25)20-11-4-5-15-13(9-11)21-17(26-15)12-3-1-2-6-19-12/h1-6,9-10,20,23H,7-8H2
InChIKeyLEDIJEMPEYUUDX-UHFFFAOYSA-N
XLogP1.55
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559260
1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione
CID 168560502
1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione
CID 168559429
1-(2-hydroxyethyl)-3-[4-(1-phenylethenyl)anilino]pyrrole-2,5-dione
CID 168557531
3-[(4-chloro-3-ethyl-2-methylquinolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557920
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168558598
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
1-(2-hydroxyethyl)-3-[2-(2-pyridin-2-ylethyl)anilino]pyrrole-2,5-dione
CID 168556445
1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione
CID 168557288
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
5-methyl-2-pyridin-2-yl-1,3-benzoxazole
CID 12031006

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione (CID 168560585) is 1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione is O=C1C=C(Nc2ccc3oc(-c4ccccn4)nc3c2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione?
The InChIKey is LEDIJEMPEYUUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-8-7-22-16(24)10-14(18(22)25)20-11-4-5-15-13(9-11)21-17(26-15)12-3-1-2-6-19-12/h1-6,9-10,20,23H,7-8H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione has a molecular weight of 350.33 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 168560585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).