1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone

C13H21N3OS — CID 25406812

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nccn1C
InChIInChI=1S/C13H21N3OS/c1-10-5-4-6-11(2)16(10)12(17)9-18-13-14-7-8-15(13)3/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11-/m0/s1
InChIKeyIQNBOVNYVPEKGS-QWRGUYRKSA-N
MW267.40 g/mol
LogP2.30
Rot. Bonds3

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 25406812) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID25406812
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nccn1C
InChIInChI=1S/C13H21N3OS/c1-10-5-4-6-11(2)16(10)12(17)9-18-13-14-7-8-15(13)3/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11-/m0/s1
InChIKeyIQNBOVNYVPEKGS-QWRGUYRKSA-N
XLogP2.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 25406812) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone is C[C@H]1CCC[C@H](C)N1C(=O)CSc1nccn1C.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is IQNBOVNYVPEKGS-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10-5-4-6-11(2)16(10)12(17)9-18-13-14-7-8-15(13)3/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 267.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 25406812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).