3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C16H21N3S — CID 712384

IUPAC3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C16H21N3S/c1-20-16-14(11-17)12-7-3-4-8-13(12)15(18-16)19-9-5-2-6-10-19/h2-10H2,1H3
InChIKeyIWCQGSZKMCYXLD-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.54
Rot. Bonds2

About 3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 712384) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID712384
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C16H21N3S/c1-20-16-14(11-17)12-7-3-4-8-13(12)15(18-16)19-9-5-2-6-10-19/h2-10H2,1H3
InChIKeyIWCQGSZKMCYXLD-UHFFFAOYSA-N
XLogP3.54
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 712384) is 3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2.
What is the InChIKey of 3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is IWCQGSZKMCYXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-20-16-14(11-17)12-7-3-4-8-13(12)15(18-16)19-9-5-2-6-10-19/h2-10H2,1H3.
What are the key properties of 3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 287.43 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 712384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).