6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile

C20H28N4O2S — CID 74227591

IUPAC6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCC[C@H](C)[C@H]1COC(=O)N1C1CCN(Cc2ccc(C#N)c(SC)n2)CC1
InChIInChI=1S/C20H28N4O2S/c1-4-14(2)18-13-26-20(25)24(18)17-7-9-23(10-8-17)12-16-6-5-15(11-21)19(22-16)27-3/h5-6,14,17-18H,4,7-10,12-13H2,1-3H3/t14-,18+/m0/s1
InChIKeyYSYKCEIXFWVKKW-KBXCAEBGSA-N
MW388.54 g/mol
LogP3.51
Rot. Bonds6

About 6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile

6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 74227591) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID74227591
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCC[C@H](C)[C@H]1COC(=O)N1C1CCN(Cc2ccc(C#N)c(SC)n2)CC1
InChIInChI=1S/C20H28N4O2S/c1-4-14(2)18-13-26-20(25)24(18)17-7-9-23(10-8-17)12-16-6-5-15(11-21)19(22-16)27-3/h5-6,14,17-18H,4,7-10,12-13H2,1-3H3/t14-,18+/m0/s1
InChIKeyYSYKCEIXFWVKKW-KBXCAEBGSA-N
XLogP3.51
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile (CID 74227591) is 6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile is CC[C@H](C)[C@H]1COC(=O)N1C1CCN(Cc2ccc(C#N)c(SC)n2)CC1.
What is the InChIKey of 6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is YSYKCEIXFWVKKW-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-4-14(2)18-13-26-20(25)24(18)17-7-9-23(10-8-17)12-16-6-5-15(11-21)19(22-16)27-3/h5-6,14,17-18H,4,7-10,12-13H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of 6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 388.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 74227591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).