2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone

C12H20N2OS2 — CID 2418910

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)CSC2=NCCS2)C1
InChIInChI=1S/C12H20N2OS2/c1-9-5-10(2)7-14(6-9)11(15)8-17-12-13-3-4-16-12/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyCGKVCSCIUZKXCX-UWVGGRQHSA-N
MW272.44 g/mol
LogP2.33
Rot. Bonds2

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 2418910) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID2418910
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)CSC2=NCCS2)C1
InChIInChI=1S/C12H20N2OS2/c1-9-5-10(2)7-14(6-9)11(15)8-17-12-13-3-4-16-12/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyCGKVCSCIUZKXCX-UWVGGRQHSA-N
XLogP2.33
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone (CID 2418910) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@H]1C[C@H](C)CN(C(=O)CSC2=NCCS2)C1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is CGKVCSCIUZKXCX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20N2OS2/c1-9-5-10(2)7-14(6-9)11(15)8-17-12-13-3-4-16-12/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 272.44 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2418910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).