1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone

C17H28N2O3S — CID 129491734

IUPAC1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@](O)(C(=O)N2CCSC3(CCCCC3)C2)C1
InChIInChI=1S/C17H28N2O3S/c1-14(20)18-9-5-8-17(22,13-18)15(21)19-10-11-23-16(12-19)6-3-2-4-7-16/h22H,2-13H2,1H3/t17-/m0/s1
InChIKeyQMKJQANMSUJHQI-KRWDZBQOSA-N
MW340.49 g/mol
LogP1.64
Rot. Bonds1

About 1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone

1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone (PubChem CID 129491734) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone
PubChem CID129491734
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@](O)(C(=O)N2CCSC3(CCCCC3)C2)C1
InChIInChI=1S/C17H28N2O3S/c1-14(20)18-9-5-8-17(22,13-18)15(21)19-10-11-23-16(12-19)6-3-2-4-7-16/h22H,2-13H2,1H3/t17-/m0/s1
InChIKeyQMKJQANMSUJHQI-KRWDZBQOSA-N
XLogP1.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone (CID 129491734) is 1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@](O)(C(=O)N2CCSC3(CCCCC3)C2)C1.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is QMKJQANMSUJHQI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-14(20)18-9-5-8-17(22,13-18)15(21)19-10-11-23-16(12-19)6-3-2-4-7-16/h22H,2-13H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone?
1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 340.49 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 129491734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).