2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

C15H16FN5OS2 — CID 22166978

IUPAC2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1ncnc(N2CCCCC2)c1F)c1nc2cscc2[nH]1
InChIInChI=1S/C15H16FN5OS2/c16-13-12(17-9-18-14(13)21-4-2-1-3-5-21)8-24(22)15-19-10-6-23-7-11(10)20-15/h6-7,9H,1-5,8H2,(H,19,20)
InChIKeyOVGPDNLNBZRQLC-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.85
Rot. Bonds4

About 2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 22166978) has the molecular formula C15H16FN5OS2 and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID22166978
Molecular FormulaC15H16FN5OS2
Molecular Weight365.46 g/mol
Exact Mass365.08
IUPAC Name2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1ncnc(N2CCCCC2)c1F)c1nc2cscc2[nH]1
InChIInChI=1S/C15H16FN5OS2/c16-13-12(17-9-18-14(13)21-4-2-1-3-5-21)8-24(22)15-19-10-6-23-7-11(10)20-15/h6-7,9H,1-5,8H2,(H,19,20)
InChIKeyOVGPDNLNBZRQLC-UHFFFAOYSA-N
XLogP2.85
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 22166978) is 2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is O=S(Cc1ncnc(N2CCCCC2)c1F)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is OVGPDNLNBZRQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5OS2/c16-13-12(17-9-18-14(13)21-4-2-1-3-5-21)8-24(22)15-19-10-6-23-7-11(10)20-15/h6-7,9H,1-5,8H2,(H,19,20).
What are the key properties of 2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 365.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 22166978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).