4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole

C24H25FN4O2 — CID 45230148

IUPAC4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1ccc(F)c(-c2nc(CN3CCCCC3c3nc4ccccc4[nH]3)c(C)o2)c1
InChIInChI=1S/C24H25FN4O2/c1-15-21(28-24(31-15)17-13-16(30-2)10-11-18(17)25)14-29-12-6-5-9-22(29)23-26-19-7-3-4-8-20(19)27-23/h3-4,7-8,10-11,13,22H,5-6,9,12,14H2,1-2H3,(H,26,27)
InChIKeyOZZMVUSPVBIJRJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.40
Rot. Bonds5

About 4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole

4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole (PubChem CID 45230148) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole
PubChem CID45230148
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1ccc(F)c(-c2nc(CN3CCCCC3c3nc4ccccc4[nH]3)c(C)o2)c1
InChIInChI=1S/C24H25FN4O2/c1-15-21(28-24(31-15)17-13-16(30-2)10-11-18(17)25)14-29-12-6-5-9-22(29)23-26-19-7-3-4-8-20(19)27-23/h3-4,7-8,10-11,13,22H,5-6,9,12,14H2,1-2H3,(H,26,27)
InChIKeyOZZMVUSPVBIJRJ-UHFFFAOYSA-N
XLogP5.40
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole (CID 45230148) is 4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole is COc1ccc(F)c(-c2nc(CN3CCCCC3c3nc4ccccc4[nH]3)c(C)o2)c1.
What is the InChIKey of 4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole?
The InChIKey is OZZMVUSPVBIJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-15-21(28-24(31-15)17-13-16(30-2)10-11-18(17)25)14-29-12-6-5-9-22(29)23-26-19-7-3-4-8-20(19)27-23/h3-4,7-8,10-11,13,22H,5-6,9,12,14H2,1-2H3,(H,26,27).
What are the key properties of 4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole?
4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole has a molecular weight of 420.49 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 45230148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).