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

C16H16F3N5OS2 — CID 22166969

IUPAC2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1ncnc(N2CCCCC2)c1C(F)(F)F)c1nc2cscc2[nH]1
InChIInChI=1S/C16H16F3N5OS2/c17-16(18,19)13-12(20-9-21-14(13)24-4-2-1-3-5-24)8-27(25)15-22-10-6-26-7-11(10)23-15/h6-7,9H,1-5,8H2,(H,22,23)
InChIKeyWLLJLZRDQFTDTB-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.73
Rot. Bonds4

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

2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 22166969) has the molecular formula C16H16F3N5OS2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID22166969
Molecular FormulaC16H16F3N5OS2
Molecular Weight415.47 g/mol
Exact Mass415.07
IUPAC Name2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1ncnc(N2CCCCC2)c1C(F)(F)F)c1nc2cscc2[nH]1
InChIInChI=1S/C16H16F3N5OS2/c17-16(18,19)13-12(20-9-21-14(13)24-4-2-1-3-5-24)8-27(25)15-22-10-6-26-7-11(10)23-15/h6-7,9H,1-5,8H2,(H,22,23)
InChIKeyWLLJLZRDQFTDTB-UHFFFAOYSA-N
XLogP3.73
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 22166969) is 2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is O=S(Cc1ncnc(N2CCCCC2)c1C(F)(F)F)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is WLLJLZRDQFTDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5OS2/c17-16(18,19)13-12(20-9-21-14(13)24-4-2-1-3-5-24)8-27(25)15-22-10-6-26-7-11(10)23-15/h6-7,9H,1-5,8H2,(H,22,23).
What are the key properties of 2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 415.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 22166969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).