4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole

C23H24N4O — CID 25204301

IUPAC4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole
SMILESc1ccc2c(c1)ncn2-c1ccc(-c2nc(CN3CCCCCC3)co2)cc1
InChIInChI=1S/C23H24N4O/c1-2-6-14-26(13-5-1)15-19-16-28-23(25-19)18-9-11-20(12-10-18)27-17-24-21-7-3-4-8-22(21)27/h3-4,7-12,16-17H,1-2,5-6,13-15H2
InChIKeyZLUQISSFTHUHRV-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.06
Rot. Bonds4

About 4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole

4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole (PubChem CID 25204301) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole
PubChem CID25204301
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole
SMILESc1ccc2c(c1)ncn2-c1ccc(-c2nc(CN3CCCCCC3)co2)cc1
InChIInChI=1S/C23H24N4O/c1-2-6-14-26(13-5-1)15-19-16-28-23(25-19)18-9-11-20(12-10-18)27-17-24-21-7-3-4-8-22(21)27/h3-4,7-12,16-17H,1-2,5-6,13-15H2
InChIKeyZLUQISSFTHUHRV-UHFFFAOYSA-N
XLogP5.06
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole?
The IUPAC name of 4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole (CID 25204301) is 4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole?
The canonical SMILES for 4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole is c1ccc2c(c1)ncn2-c1ccc(-c2nc(CN3CCCCCC3)co2)cc1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole?
The InChIKey is ZLUQISSFTHUHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-2-6-14-26(13-5-1)15-19-16-28-23(25-19)18-9-11-20(12-10-18)27-17-24-21-7-3-4-8-22(21)27/h3-4,7-12,16-17H,1-2,5-6,13-15H2.
What are the key properties of 4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole?
4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole has a molecular weight of 372.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-2-[4-(benzimidazol-1-yl)phenyl]-1,3-oxazole is sourced from PubChem (CID 25204301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).