N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine

C28H32N4O2S — CID 139607195

IUPACN-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine
SMILESCc1c(OCCN(Cc2ccccc2)C2CCCC2)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C28H32N4O2S/c1-21-26(20-35(33)28-30-24-13-7-8-14-25(24)31-28)29-16-15-27(21)34-18-17-32(23-11-5-6-12-23)19-22-9-3-2-4-10-22/h2-4,7-10,13-16,23H,5-6,11-12,17-20H2,1H3,(H,30,31)
InChIKeyGAALCGINNXGAQY-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.40
Rot. Bonds10

About N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine

N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine (PubChem CID 139607195) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine.

Molecular Properties

Compound NameN-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine
PubChem CID139607195
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine
SMILESCc1c(OCCN(Cc2ccccc2)C2CCCC2)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C28H32N4O2S/c1-21-26(20-35(33)28-30-24-13-7-8-14-25(24)31-28)29-16-15-27(21)34-18-17-32(23-11-5-6-12-23)19-22-9-3-2-4-10-22/h2-4,7-10,13-16,23H,5-6,11-12,17-20H2,1H3,(H,30,31)
InChIKeyGAALCGINNXGAQY-UHFFFAOYSA-N
XLogP5.40
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine?
The IUPAC name of N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine (CID 139607195) is N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine.
What is the SMILES notation for N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine?
The canonical SMILES for N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine is Cc1c(OCCN(Cc2ccccc2)C2CCCC2)ccnc1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine?
The InChIKey is GAALCGINNXGAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-21-26(20-35(33)28-30-24-13-7-8-14-25(24)31-28)29-16-15-27(21)34-18-17-32(23-11-5-6-12-23)19-22-9-3-2-4-10-22/h2-4,7-10,13-16,23H,5-6,11-12,17-20H2,1H3,(H,30,31).
What are the key properties of N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine?
N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine has a molecular weight of 488.66 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine is sourced from PubChem (CID 139607195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).