1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one

C21H24N4O4S — CID 15166251

IUPAC1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one
SMILESCOc1ccc2nc(S(=O)Cc3nccc(OCCN4CCCC4=O)c3C)[nH]c2c1
InChIInChI=1S/C21H24N4O4S/c1-14-18(22-8-7-19(14)29-11-10-25-9-3-4-20(25)26)13-30(27)21-23-16-6-5-15(28-2)12-17(16)24-21/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,23,24)
InChIKeyJPIQQQWLLIEYPN-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.58
Rot. Bonds8

About 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one

1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 15166251) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one
PubChem CID15166251
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one
SMILESCOc1ccc2nc(S(=O)Cc3nccc(OCCN4CCCC4=O)c3C)[nH]c2c1
InChIInChI=1S/C21H24N4O4S/c1-14-18(22-8-7-19(14)29-11-10-25-9-3-4-20(25)26)13-30(27)21-23-16-6-5-15(28-2)12-17(16)24-21/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,23,24)
InChIKeyJPIQQQWLLIEYPN-UHFFFAOYSA-N
XLogP2.58
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one (CID 15166251) is 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one is COc1ccc2nc(S(=O)Cc3nccc(OCCN4CCCC4=O)c3C)[nH]c2c1.
What is the InChIKey of 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is JPIQQQWLLIEYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-18(22-8-7-19(14)29-11-10-25-9-3-4-20(25)26)13-30(27)21-23-16-6-5-15(28-2)12-17(16)24-21/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,23,24).
What are the key properties of 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 428.51 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 15166251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).