2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C17H25N3OS — CID 47555877

IUPAC2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(O)CN2CCC(C)CC2)n1
InChIInChI=1S/C17H25N3OS/c1-12-4-6-20(7-5-12)10-15(21)11-22-17-16(9-18)13(2)8-14(3)19-17/h8,12,15,21H,4-7,10-11H2,1-3H3
InChIKeyNLFRJTUQCJPORT-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.76
Rot. Bonds5

About 2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 47555877) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID47555877
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(O)CN2CCC(C)CC2)n1
InChIInChI=1S/C17H25N3OS/c1-12-4-6-20(7-5-12)10-15(21)11-22-17-16(9-18)13(2)8-14(3)19-17/h8,12,15,21H,4-7,10-11H2,1-3H3
InChIKeyNLFRJTUQCJPORT-UHFFFAOYSA-N
XLogP2.76
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 47555877) is 2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(O)CN2CCC(C)CC2)n1.
What is the InChIKey of 2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is NLFRJTUQCJPORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-12-4-6-20(7-5-12)10-15(21)11-22-17-16(9-18)13(2)8-14(3)19-17/h8,12,15,21H,4-7,10-11H2,1-3H3.
What are the key properties of 2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 319.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 47555877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).