2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide

C30H31N3O2S — CID 71463217

IUPAC2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2nc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1
InChIInChI=1S/C30H31N3O2S/c34-29(31-17-25-2-1-9-36-25)22-3-8-26-27(13-22)33-28(32-26)18-35-24-6-4-23(5-7-24)30-14-19-10-20(15-30)12-21(11-19)16-30/h1-9,13,19-21H,10-12,14-18H2,(H,31,34)(H,32,33)
InChIKeyOPDBEZGUQKNXME-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.60
Rot. Bonds7

About 2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide

2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 71463217) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
PubChem CID71463217
Molecular FormulaC30H31N3O2S
Molecular Weight497.66 g/mol
Exact Mass497.21
IUPAC Name2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2nc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1
InChIInChI=1S/C30H31N3O2S/c34-29(31-17-25-2-1-9-36-25)22-3-8-26-27(13-22)33-28(32-26)18-35-24-6-4-23(5-7-24)30-14-19-10-20(15-30)12-21(11-19)16-30/h1-9,13,19-21H,10-12,14-18H2,(H,31,34)(H,32,33)
InChIKeyOPDBEZGUQKNXME-UHFFFAOYSA-N
XLogP6.60
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide (CID 71463217) is 2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide is O=C(NCc1cccs1)c1ccc2nc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1.
What is the InChIKey of 2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is OPDBEZGUQKNXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2S/c34-29(31-17-25-2-1-9-36-25)22-3-8-26-27(13-22)33-28(32-26)18-35-24-6-4-23(5-7-24)30-14-19-10-20(15-30)12-21(11-19)16-30/h1-9,13,19-21H,10-12,14-18H2,(H,31,34)(H,32,33).
What are the key properties of 2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71463217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).