methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate

C27H21ClN4O4 — CID 21088528

IUPACmethyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H21ClN4O4/c1-35-26(34)18-8-12-20(13-9-18)30-24(33)15-14-23-25(17-6-10-19(28)11-7-17)31-27(36-23)32-16-29-21-4-2-3-5-22(21)32/h2-13,16H,14-15H2,1H3,(H,30,33)
InChIKeyXPUYDBHOKRYHTR-UHFFFAOYSA-N
MW500.94 g/mol
LogP5.69
Rot. Bonds7

About methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate

methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate (PubChem CID 21088528) has the molecular formula C27H21ClN4O4 and a molecular weight of 500.94 g/mol. Its IUPAC name is methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate
PubChem CID21088528
Molecular FormulaC27H21ClN4O4
Molecular Weight500.94 g/mol
Exact Mass500.13
IUPAC Namemethyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H21ClN4O4/c1-35-26(34)18-8-12-20(13-9-18)30-24(33)15-14-23-25(17-6-10-19(28)11-7-17)31-27(36-23)32-16-29-21-4-2-3-5-22(21)32/h2-13,16H,14-15H2,1H3,(H,30,33)
InChIKeyXPUYDBHOKRYHTR-UHFFFAOYSA-N
XLogP5.69
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.94
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanamide
CID 21088545
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 71214458
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide
CID 21088459
4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide
CID 69368314
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2,5-dichlorophenyl)methyl]propanamide
CID 21088479
3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87796761
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide
CID 21088503
3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid
CID 21088557
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2,4-difluorophenyl)methyl]propanamide
CID 21088477
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 71214389
2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid
CID 21088394
3-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]-N-(2-methoxyphenyl)propanamide
CID 21088609

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate (CID 21088528) is methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate?
The InChIKey is XPUYDBHOKRYHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O4/c1-35-26(34)18-8-12-20(13-9-18)30-24(33)15-14-23-25(17-6-10-19(28)11-7-17)31-27(36-23)32-16-29-21-4-2-3-5-22(21)32/h2-13,16H,14-15H2,1H3,(H,30,33).
What are the key properties of methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate?
methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate has a molecular weight of 500.94 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate is sourced from PubChem (CID 21088528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).