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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Related Compounds

5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 172633023
3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 172632766
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 172632809
3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633080
2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530
methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate
CID 172632946
3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 172633182
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986509
2-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 130985561
tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate
CID 172632978
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850944
methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
CID 92990815

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).