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

C17H32N2O2S — CID 95973866

IUPAC(2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@H](C)C(=O)N1CCC(CCN2C[C@@H](C)O[C@@H](C)C2)CC1
InChIInChI=1S/C17H32N2O2S/c1-13-11-18(12-14(2)21-13)8-5-16-6-9-19(10-7-16)17(20)15(3)22-4/h13-16H,5-12H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyCLMMBXQQTRXRQC-QLFBSQMISA-N
MW328.52 g/mol
LogP2.48
Rot. Bonds5

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

(2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 95973866) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is (2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID95973866
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Name(2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@H](C)C(=O)N1CCC(CCN2C[C@@H](C)O[C@@H](C)C2)CC1
InChIInChI=1S/C17H32N2O2S/c1-13-11-18(12-14(2)21-13)8-5-16-6-9-19(10-7-16)17(20)15(3)22-4/h13-16H,5-12H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyCLMMBXQQTRXRQC-QLFBSQMISA-N
XLogP2.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of (2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one (CID 95973866) is (2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one is CS[C@H](C)C(=O)N1CCC(CCN2C[C@@H](C)O[C@@H](C)C2)CC1.
What is the InChIKey of (2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is CLMMBXQQTRXRQC-QLFBSQMISA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-13-11-18(12-14(2)21-13)8-5-16-6-9-19(10-7-16)17(20)15(3)22-4/h13-16H,5-12H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of (2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
(2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 328.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 95973866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).