5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid

C22H19ClN4O5 — CID 172633023

IUPAC5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3cc(Cl)ccc32)on1
InChIInChI=1S/C22H19ClN4O5/c23-14-1-6-19-20(11-14)27(16-4-2-15(3-5-16)25-7-9-31-10-8-25)22(30)26(19)13-17-12-18(21(28)29)24-32-17/h1-6,11-12H,7-10,13H2,(H,28,29)
InChIKeyGAUNEDJTTIXFQO-UHFFFAOYSA-N
MW454.87 g/mol
LogP3.02
Rot. Bonds5

About 5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid

5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 172633023) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is 5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID172633023
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3cc(Cl)ccc32)on1
InChIInChI=1S/C22H19ClN4O5/c23-14-1-6-19-20(11-14)27(16-4-2-15(3-5-16)25-7-9-31-10-8-25)22(30)26(19)13-17-12-18(21(28)29)24-32-17/h1-6,11-12H,7-10,13H2,(H,28,29)
InChIKeyGAUNEDJTTIXFQO-UHFFFAOYSA-N
XLogP3.02
TPSA102.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid (CID 172633023) is 5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3cc(Cl)ccc32)on1.
What is the InChIKey of 5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is GAUNEDJTTIXFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c23-14-1-6-19-20(11-14)27(16-4-2-15(3-5-16)25-7-9-31-10-8-25)22(30)26(19)13-17-12-18(21(28)29)24-32-17/h1-6,11-12H,7-10,13H2,(H,28,29).
What are the key properties of 5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 454.87 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 172633023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).