2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole

C27H36N4OS — CID 67512954

IUPAC2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole
SMILESCN1CCC(OC(c2cccc(SCCC3CCCCN3)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C27H36N4OS/c1-31-16-12-22(13-17-31)32-26(27-29-24-10-2-3-11-25(24)30-27)20-7-6-9-23(19-20)33-18-14-21-8-4-5-15-28-21/h2-3,6-7,9-11,19,21-22,26,28H,4-5,8,12-18H2,1H3,(H,29,30)
InChIKeyDCJNVQFPQOSEOG-UHFFFAOYSA-N
MW464.68 g/mol
LogP5.39
Rot. Bonds8

About 2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole

2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole (PubChem CID 67512954) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole
PubChem CID67512954
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole
SMILESCN1CCC(OC(c2cccc(SCCC3CCCCN3)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C27H36N4OS/c1-31-16-12-22(13-17-31)32-26(27-29-24-10-2-3-11-25(24)30-27)20-7-6-9-23(19-20)33-18-14-21-8-4-5-15-28-21/h2-3,6-7,9-11,19,21-22,26,28H,4-5,8,12-18H2,1H3,(H,29,30)
InChIKeyDCJNVQFPQOSEOG-UHFFFAOYSA-N
XLogP5.39
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole (CID 67512954) is 2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole is CN1CCC(OC(c2cccc(SCCC3CCCCN3)c2)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole?
The InChIKey is DCJNVQFPQOSEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-31-16-12-22(13-17-31)32-26(27-29-24-10-2-3-11-25(24)30-27)20-7-6-9-23(19-20)33-18-14-21-8-4-5-15-28-21/h2-3,6-7,9-11,19,21-22,26,28H,4-5,8,12-18H2,1H3,(H,29,30).
What are the key properties of 2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole?
2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole has a molecular weight of 464.68 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-4-yl)oxy-[3-(2-piperidin-2-ylethylsulfanyl)phenyl]methyl]-1H-benzimidazole is sourced from PubChem (CID 67512954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).