8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

C17H24N4S — CID 619096

IUPAC8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2
InChIInChI=1S/C17H24N4S/c1-4-15-14-11-22-17(2,3)9-12(14)13(10-18)16(20-15)21-7-5-19-6-8-21/h19H,4-9,11H2,1-3H3
InChIKeyQDUMNIXEBJNBCJ-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.49
Rot. Bonds2

About 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 619096) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID619096
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2
InChIInChI=1S/C17H24N4S/c1-4-15-14-11-22-17(2,3)9-12(14)13(10-18)16(20-15)21-7-5-19-6-8-21/h19H,4-9,11H2,1-3H3
InChIKeyQDUMNIXEBJNBCJ-UHFFFAOYSA-N
XLogP2.49
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (CID 619096) is 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is CCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2.
What is the InChIKey of 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is QDUMNIXEBJNBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-4-15-14-11-22-17(2,3)9-12(14)13(10-18)16(20-15)21-7-5-19-6-8-21/h19H,4-9,11H2,1-3H3.
What are the key properties of 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 316.47 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 619096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).