6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole

C20H23FN4O2S — CID 18792712

IUPAC6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3cc(N4CCCCC4)c(F)cc3[nH]2)c1C
InChIInChI=1S/C20H23FN4O2S/c1-13-17(22-7-6-19(13)27-2)12-28(26)20-23-15-10-14(21)18(11-16(15)24-20)25-8-4-3-5-9-25/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,23,24)
InChIKeyVWFJMGWRCNMLQC-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.71
Rot. Bonds5

About 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole

6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole (PubChem CID 18792712) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole
PubChem CID18792712
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3cc(N4CCCCC4)c(F)cc3[nH]2)c1C
InChIInChI=1S/C20H23FN4O2S/c1-13-17(22-7-6-19(13)27-2)12-28(26)20-23-15-10-14(21)18(11-16(15)24-20)25-8-4-3-5-9-25/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,23,24)
InChIKeyVWFJMGWRCNMLQC-UHFFFAOYSA-N
XLogP3.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole?
The IUPAC name of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole (CID 18792712) is 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole?
The canonical SMILES for 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole is COc1ccnc(CS(=O)c2nc3cc(N4CCCCC4)c(F)cc3[nH]2)c1C.
What is the InChIKey of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole?
The InChIKey is VWFJMGWRCNMLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-13-17(22-7-6-19(13)27-2)12-28(26)20-23-15-10-14(21)18(11-16(15)24-20)25-8-4-3-5-9-25/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,23,24).
What are the key properties of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole?
6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole has a molecular weight of 402.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole is sourced from PubChem (CID 18792712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).