3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide

C26H19Cl2FN4O2 — CID 21088503

IUPAC3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H19Cl2FN4O2/c27-18-8-6-17(7-9-18)25-23(11-12-24(34)30-14-16-5-10-20(29)19(28)13-16)35-26(32-25)33-15-31-21-3-1-2-4-22(21)33/h1-10,13,15H,11-12,14H2,(H,30,34)
InChIKeyLCUMPVCNLWVDRA-UHFFFAOYSA-N
MW509.37 g/mol
LogP6.38
Rot. Bonds7

About 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide (PubChem CID 21088503) has the molecular formula C26H19Cl2FN4O2 and a molecular weight of 509.37 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide
PubChem CID21088503
Molecular FormulaC26H19Cl2FN4O2
Molecular Weight509.37 g/mol
Exact Mass508.09
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H19Cl2FN4O2/c27-18-8-6-17(7-9-18)25-23(11-12-24(34)30-14-16-5-10-20(29)19(28)13-16)35-26(32-25)33-15-31-21-3-1-2-4-22(21)33/h1-10,13,15H,11-12,14H2,(H,30,34)
InChIKeyLCUMPVCNLWVDRA-UHFFFAOYSA-N
XLogP6.38
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.37
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide
CID 21088459
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-(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]-N-(pyridin-2-ylmethyl)propanamide
CID 21088494
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]propanamide
CID 21088545
methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate
CID 21088528
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
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-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87796761
3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid
CID 21088557

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide (CID 21088503) is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide is O=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide?
The InChIKey is LCUMPVCNLWVDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O2/c27-18-8-6-17(7-9-18)25-23(11-12-24(34)30-14-16-5-10-20(29)19(28)13-16)35-26(32-25)33-15-31-21-3-1-2-4-22(21)33/h1-10,13,15H,11-12,14H2,(H,30,34).
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide?
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide has a molecular weight of 509.37 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 21088503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).