2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole

C23H30N4OS2 — CID 14894184

IUPAC2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2CCN2CCCCC2)c1C
InChIInChI=1S/C23H30N4OS2/c1-3-29-22-11-12-24-20(18(22)2)17-30(28)23-25-19-9-5-6-10-21(19)27(23)16-15-26-13-7-4-8-14-26/h5-6,9-12H,3-4,7-8,13-17H2,1-2H3
InChIKeyNTKKYYXVVRAMIR-UHFFFAOYSA-N
MW442.65 g/mol
LogP4.65
Rot. Bonds8

About 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole

2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole (PubChem CID 14894184) has the molecular formula C23H30N4OS2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole
PubChem CID14894184
Molecular FormulaC23H30N4OS2
Molecular Weight442.65 g/mol
Exact Mass442.19
IUPAC Name2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2CCN2CCCCC2)c1C
InChIInChI=1S/C23H30N4OS2/c1-3-29-22-11-12-24-20(18(22)2)17-30(28)23-25-19-9-5-6-10-21(19)27(23)16-15-26-13-7-4-8-14-26/h5-6,9-12H,3-4,7-8,13-17H2,1-2H3
InChIKeyNTKKYYXVVRAMIR-UHFFFAOYSA-N
XLogP4.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole?
The IUPAC name of 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole (CID 14894184) is 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole.
What is the SMILES notation for 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole?
The canonical SMILES for 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole is CCSc1ccnc(CS(=O)c2nc3ccccc3n2CCN2CCCCC2)c1C.
What is the InChIKey of 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole?
The InChIKey is NTKKYYXVVRAMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS2/c1-3-29-22-11-12-24-20(18(22)2)17-30(28)23-25-19-9-5-6-10-21(19)27(23)16-15-26-13-7-4-8-14-26/h5-6,9-12H,3-4,7-8,13-17H2,1-2H3.
What are the key properties of 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole?
2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole has a molecular weight of 442.65 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]-1-(2-piperidin-1-ylethyl)benzimidazole is sourced from PubChem (CID 14894184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).