4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile

C18H25N3OS — CID 17451527

IUPAC4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
SMILESCc1nc(SC(C)C(=O)N2CCC(C)CC2)c(C#N)c(C)c1C
InChIInChI=1S/C18H25N3OS/c1-11-6-8-21(9-7-11)18(22)15(5)23-17-16(10-19)13(3)12(2)14(4)20-17/h11,15H,6-9H2,1-5H3
InChIKeyLYUWTDZHTVUTIZ-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.62
Rot. Bonds3

About 4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile

4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile (PubChem CID 17451527) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
PubChem CID17451527
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
SMILESCc1nc(SC(C)C(=O)N2CCC(C)CC2)c(C#N)c(C)c1C
InChIInChI=1S/C18H25N3OS/c1-11-6-8-21(9-7-11)18(22)15(5)23-17-16(10-19)13(3)12(2)14(4)20-17/h11,15H,6-9H2,1-5H3
InChIKeyLYUWTDZHTVUTIZ-UHFFFAOYSA-N
XLogP3.62
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile (CID 17451527) is 4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile is Cc1nc(SC(C)C(=O)N2CCC(C)CC2)c(C#N)c(C)c1C.
What is the InChIKey of 4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile?
The InChIKey is LYUWTDZHTVUTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-11-6-8-21(9-7-11)18(22)15(5)23-17-16(10-19)13(3)12(2)14(4)20-17/h11,15H,6-9H2,1-5H3.
What are the key properties of 4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile?
4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile has a molecular weight of 331.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 17451527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).