1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone

C16H26N2O2S — CID 95302093

IUPAC1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CN(CCO)Cc2ccsc2)C1
InChIInChI=1S/C16H26N2O2S/c1-13-7-14(2)9-18(8-13)16(20)11-17(4-5-19)10-15-3-6-21-12-15/h3,6,12-14,19H,4-5,7-11H2,1-2H3/t13-,14+
InChIKeyDMLYPQHJCYTBGI-OKILXGFUSA-N
MW310.46 g/mol
LogP2.05
Rot. Bonds6

About 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone (PubChem CID 95302093) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone
PubChem CID95302093
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CN(CCO)Cc2ccsc2)C1
InChIInChI=1S/C16H26N2O2S/c1-13-7-14(2)9-18(8-13)16(20)11-17(4-5-19)10-15-3-6-21-12-15/h3,6,12-14,19H,4-5,7-11H2,1-2H3/t13-,14+
InChIKeyDMLYPQHJCYTBGI-OKILXGFUSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone?
The IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone (CID 95302093) is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone is C[C@@H]1C[C@H](C)CN(C(=O)CN(CCO)Cc2ccsc2)C1.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone?
The InChIKey is DMLYPQHJCYTBGI-OKILXGFUSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13-7-14(2)9-18(8-13)16(20)11-17(4-5-19)10-15-3-6-21-12-15/h3,6,12-14,19H,4-5,7-11H2,1-2H3/t13-,14+.
What are the key properties of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone?
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone has a molecular weight of 310.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 95302093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).