2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide

C25H19N3O2S — CID 71719451

IUPAC2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C25H19N3O2S/c29-25(26-16-21-7-4-14-31-21)18-10-13-22-23(15-18)28-24(27-22)17-8-11-20(12-9-17)30-19-5-2-1-3-6-19/h1-15H,16H2,(H,26,29)(H,27,28)
InChIKeyKGAMDVVNVAIJKQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP6.01
Rot. Bonds6

About 2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide

2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 71719451) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
PubChem CID71719451
Molecular FormulaC25H19N3O2S
Molecular Weight425.51 g/mol
Exact Mass425.12
IUPAC Name2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C25H19N3O2S/c29-25(26-16-21-7-4-14-31-21)18-10-13-22-23(15-18)28-24(27-22)17-8-11-20(12-9-17)30-19-5-2-1-3-6-19/h1-15H,16H2,(H,26,29)(H,27,28)
InChIKeyKGAMDVVNVAIJKQ-UHFFFAOYSA-N
XLogP6.01
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide (CID 71719451) is 2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide is O=C(NCc1cccs1)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of 2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is KGAMDVVNVAIJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S/c29-25(26-16-21-7-4-14-31-21)18-10-13-22-23(15-18)28-24(27-22)17-8-11-20(12-9-17)30-19-5-2-1-3-6-19/h1-15H,16H2,(H,26,29)(H,27,28).
What are the key properties of 2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71719451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).