6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

C21H24N4O2S — CID 626829

IUPAC6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)SC3)CC1
InChIInChI=1S/C21H24N4O2S/c1-14(26)24-6-8-25(9-7-24)20-16(12-22)15-11-21(2,3)28-13-17(15)19(23-20)18-5-4-10-27-18/h4-5,10H,6-9,11,13H2,1-3H3
InChIKeyKONODRAFXSYGOT-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.45
Rot. Bonds2

About 6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 626829) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID626829
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)SC3)CC1
InChIInChI=1S/C21H24N4O2S/c1-14(26)24-6-8-25(9-7-24)20-16(12-22)15-11-21(2,3)28-13-17(15)19(23-20)18-5-4-10-27-18/h4-5,10H,6-9,11,13H2,1-3H3
InChIKeyKONODRAFXSYGOT-UHFFFAOYSA-N
XLogP3.45
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (CID 626829) is 6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is CC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)SC3)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is KONODRAFXSYGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14(26)24-6-8-25(9-7-24)20-16(12-22)15-11-21(2,3)28-13-17(15)19(23-20)18-5-4-10-27-18/h4-5,10H,6-9,11,13H2,1-3H3.
What are the key properties of 6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 396.52 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)-8-(furan-2-yl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 626829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).