2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine

C25H21FN4O2 — CID 53360055

IUPAC2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-c1cnc(C)o1
InChIInChI=1S/C25H21FN4O2/c1-15-27-14-23(32-15)19-12-11-18(13-22(19)31-3)28-20-5-4-6-21-24(20)29-25(30(21)2)16-7-9-17(26)10-8-16/h4-14,28H,1-3H3
InChIKeyRZKMWEMYYAQTFE-UHFFFAOYSA-N
MW428.47 g/mol
LogP6.10
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine

2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine (PubChem CID 53360055) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine
PubChem CID53360055
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-c1cnc(C)o1
InChIInChI=1S/C25H21FN4O2/c1-15-27-14-23(32-15)19-12-11-18(13-22(19)31-3)28-20-5-4-6-21-24(20)29-25(30(21)2)16-7-9-17(26)10-8-16/h4-14,28H,1-3H3
InChIKeyRZKMWEMYYAQTFE-UHFFFAOYSA-N
XLogP6.10
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine (CID 53360055) is 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-c1cnc(C)o1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine?
The InChIKey is RZKMWEMYYAQTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-15-27-14-23(32-15)19-12-11-18(13-22(19)31-3)28-20-5-4-6-21-24(20)29-25(30(21)2)16-7-9-17(26)10-8-16/h4-14,28H,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine?
2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine has a molecular weight of 428.47 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine is sourced from PubChem (CID 53360055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).