2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole

C25H25N3O — CID 67497543

IUPAC2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole
SMILESCc1nc2c(C34CC5CC(CC(C5)C3)C4)c(-c3nc4ccccc4o3)ccc2[nH]1
InChIInChI=1S/C25H25N3O/c1-14-26-20-7-6-18(24-28-19-4-2-3-5-21(19)29-24)22(23(20)27-14)25-11-15-8-16(12-25)10-17(9-15)13-25/h2-7,15-17H,8-13H2,1H3,(H,26,27)
InChIKeyLLMVCGWWFSZYIS-UHFFFAOYSA-N
MW383.50 g/mol
LogP6.15
Rot. Bonds2

About 2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole

2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 67497543) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID67497543
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole
SMILESCc1nc2c(C34CC5CC(CC(C5)C3)C4)c(-c3nc4ccccc4o3)ccc2[nH]1
InChIInChI=1S/C25H25N3O/c1-14-26-20-7-6-18(24-28-19-4-2-3-5-21(19)29-24)22(23(20)27-14)25-11-15-8-16(12-25)10-17(9-15)13-25/h2-7,15-17H,8-13H2,1H3,(H,26,27)
InChIKeyLLMVCGWWFSZYIS-UHFFFAOYSA-N
XLogP6.15
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole (CID 67497543) is 2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole is Cc1nc2c(C34CC5CC(CC(C5)C3)C4)c(-c3nc4ccccc4o3)ccc2[nH]1.
What is the InChIKey of 2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is LLMVCGWWFSZYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c1-14-26-20-7-6-18(24-28-19-4-2-3-5-21(19)29-24)22(23(20)27-14)25-11-15-8-16(12-25)10-17(9-15)13-25/h2-7,15-17H,8-13H2,1H3,(H,26,27).
What are the key properties of 2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 383.50 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 67497543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).