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

C22H19ClN4O5 — CID 172632971

IUPAC2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3cc(Cl)ccc32)n1
InChIInChI=1S/C22H19ClN4O5/c23-14-1-6-18-19(11-14)27(16-4-2-15(3-5-16)25-7-9-31-10-8-25)22(30)26(18)12-20-24-17(13-32-20)21(28)29/h1-6,11,13H,7-10,12H2,(H,28,29)
InChIKeyPVPWHMLPBSNPQR-UHFFFAOYSA-N
MW454.87 g/mol
LogP3.02
Rot. Bonds5

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

2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 172632971) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is 2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID172632971
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3cc(Cl)ccc32)n1
InChIInChI=1S/C22H19ClN4O5/c23-14-1-6-18-19(11-14)27(16-4-2-15(3-5-16)25-7-9-31-10-8-25)22(30)26(18)12-20-24-17(13-32-20)21(28)29/h1-6,11,13H,7-10,12H2,(H,28,29)
InChIKeyPVPWHMLPBSNPQR-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 2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 172632971) is 2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3cc(Cl)ccc32)n1.
What is the InChIKey of 2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is PVPWHMLPBSNPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c23-14-1-6-18-19(11-14)27(16-4-2-15(3-5-16)25-7-9-31-10-8-25)22(30)26(18)12-20-24-17(13-32-20)21(28)29/h1-6,11,13H,7-10,12H2,(H,28,29).
What are the key properties of 2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-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 2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 172632971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).