N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide

C25H18ClN3O2S — CID 25192216

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C25H18ClN3O2S/c26-23-13-11-20(32-23)15-27-25(30)17-8-12-21-22(14-17)29-24(28-21)16-6-9-19(10-7-16)31-18-4-2-1-3-5-18/h1-14H,15H2,(H,27,30)(H,28,29)
InChIKeyUWXWARYVBOKYOM-UHFFFAOYSA-N
MW459.96 g/mol
LogP6.67
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 25192216) has the molecular formula C25H18ClN3O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID25192216
Molecular FormulaC25H18ClN3O2S
Molecular Weight459.96 g/mol
Exact Mass459.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C25H18ClN3O2S/c26-23-13-11-20(32-23)15-27-25(30)17-8-12-21-22(14-17)29-24(28-21)16-6-9-19(10-7-16)31-18-4-2-1-3-5-18/h1-14H,15H2,(H,27,30)(H,28,29)
InChIKeyUWXWARYVBOKYOM-UHFFFAOYSA-N
XLogP6.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide (CID 25192216) is N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide is O=C(NCc1ccc(Cl)s1)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is UWXWARYVBOKYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2S/c26-23-13-11-20(32-23)15-27-25(30)17-8-12-21-22(14-17)29-24(28-21)16-6-9-19(10-7-16)31-18-4-2-1-3-5-18/h1-14H,15H2,(H,27,30)(H,28,29).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25192216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).