phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone

C26H25N3O2S — CID 54252505

IUPACphenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone
SMILESO=C(c1ccccc1)c1ccc2nc(S(=O)Cc3ccccc3N3CCCCC3)[nH]c2c1
InChIInChI=1S/C26H25N3O2S/c30-25(19-9-3-1-4-10-19)20-13-14-22-23(17-20)28-26(27-22)32(31)18-21-11-5-6-12-24(21)29-15-7-2-8-16-29/h1,3-6,9-14,17H,2,7-8,15-16,18H2,(H,27,28)
InChIKeyQXTHLQMLGDGEKS-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.09
Rot. Bonds6

About phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone

phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone (PubChem CID 54252505) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Namephenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone
PubChem CID54252505
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Namephenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone
SMILESO=C(c1ccccc1)c1ccc2nc(S(=O)Cc3ccccc3N3CCCCC3)[nH]c2c1
InChIInChI=1S/C26H25N3O2S/c30-25(19-9-3-1-4-10-19)20-13-14-22-23(17-20)28-26(27-22)32(31)18-21-11-5-6-12-24(21)29-15-7-2-8-16-29/h1,3-6,9-14,17H,2,7-8,15-16,18H2,(H,27,28)
InChIKeyQXTHLQMLGDGEKS-UHFFFAOYSA-N
XLogP5.09
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone?
The IUPAC name of phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone (CID 54252505) is phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone is O=C(c1ccccc1)c1ccc2nc(S(=O)Cc3ccccc3N3CCCCC3)[nH]c2c1.
What is the InChIKey of phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone?
The InChIKey is QXTHLQMLGDGEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c30-25(19-9-3-1-4-10-19)20-13-14-22-23(17-20)28-26(27-22)32(31)18-21-11-5-6-12-24(21)29-15-7-2-8-16-29/h1,3-6,9-14,17H,2,7-8,15-16,18H2,(H,27,28).
What are the key properties of phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone?
phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone has a molecular weight of 443.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 54252505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).