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

C19H28N4S — CID 623871

IUPAC8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2
InChIInChI=1S/C19H28N4S/c1-4-5-6-17-16-13-24-19(2,3)11-14(16)15(12-20)18(22-17)23-9-7-21-8-10-23/h21H,4-11,13H2,1-3H3
InChIKeyXCNTYAMCOLKFEW-UHFFFAOYSA-N
MW344.53 g/mol
LogP3.27
Rot. Bonds4

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

8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 623871) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is 8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID623871
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2
InChIInChI=1S/C19H28N4S/c1-4-5-6-17-16-13-24-19(2,3)11-14(16)15(12-20)18(22-17)23-9-7-21-8-10-23/h21H,4-11,13H2,1-3H3
InChIKeyXCNTYAMCOLKFEW-UHFFFAOYSA-N
XLogP3.27
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (CID 623871) is 8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is CCCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2.
What is the InChIKey of 8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is XCNTYAMCOLKFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S/c1-4-5-6-17-16-13-24-19(2,3)11-14(16)15(12-20)18(22-17)23-9-7-21-8-10-23/h21H,4-11,13H2,1-3H3.
What are the key properties of 8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 344.53 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 623871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).