(2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one

C18H34N2O2S — CID 99107255

IUPAC(2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
SMILESCSC[C@@H](C)C(=O)N1CCC(CCN2C[C@@H](C)O[C@@H](C)C2)CC1
InChIInChI=1S/C18H34N2O2S/c1-14(13-23-4)18(21)20-9-6-17(7-10-20)5-8-19-11-15(2)22-16(3)12-19/h14-17H,5-13H2,1-4H3/t14-,15-,16+/m1/s1
InChIKeyPKCLNZISOXPMJR-OAGGEKHMSA-N
MW342.55 g/mol
LogP2.72
Rot. Bonds6

About (2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one

(2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one (PubChem CID 99107255) has the molecular formula C18H34N2O2S and a molecular weight of 342.55 g/mol. Its IUPAC name is (2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
PubChem CID99107255
Molecular FormulaC18H34N2O2S
Molecular Weight342.55 g/mol
Exact Mass342.23
IUPAC Name(2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
SMILESCSC[C@@H](C)C(=O)N1CCC(CCN2C[C@@H](C)O[C@@H](C)C2)CC1
InChIInChI=1S/C18H34N2O2S/c1-14(13-23-4)18(21)20-9-6-17(7-10-20)5-8-19-11-15(2)22-16(3)12-19/h14-17H,5-13H2,1-4H3/t14-,15-,16+/m1/s1
InChIKeyPKCLNZISOXPMJR-OAGGEKHMSA-N
XLogP2.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one (CID 99107255) is (2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one is CSC[C@@H](C)C(=O)N1CCC(CCN2C[C@@H](C)O[C@@H](C)C2)CC1.
What is the InChIKey of (2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The InChIKey is PKCLNZISOXPMJR-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H34N2O2S/c1-14(13-23-4)18(21)20-9-6-17(7-10-20)5-8-19-11-15(2)22-16(3)12-19/h14-17H,5-13H2,1-4H3/t14-,15-,16+/m1/s1.
What are the key properties of (2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
(2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one has a molecular weight of 342.55 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 99107255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).