1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone

C13H24N2OS — CID 83135547

IUPAC1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone
SMILESCC1CC(N)CCN1C(=O)CC1CCSCC1
InChIInChI=1S/C13H24N2OS/c1-10-8-12(14)2-5-15(10)13(16)9-11-3-6-17-7-4-11/h10-12H,2-9,14H2,1H3
InChIKeyMCQQPPHETPNGIV-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.86
Rot. Bonds2

About 1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone

1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone (PubChem CID 83135547) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone
PubChem CID83135547
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone
SMILESCC1CC(N)CCN1C(=O)CC1CCSCC1
InChIInChI=1S/C13H24N2OS/c1-10-8-12(14)2-5-15(10)13(16)9-11-3-6-17-7-4-11/h10-12H,2-9,14H2,1H3
InChIKeyMCQQPPHETPNGIV-UHFFFAOYSA-N
XLogP1.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone (CID 83135547) is 1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone is CC1CC(N)CCN1C(=O)CC1CCSCC1.
What is the InChIKey of 1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone?
The InChIKey is MCQQPPHETPNGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-10-8-12(14)2-5-15(10)13(16)9-11-3-6-17-7-4-11/h10-12H,2-9,14H2,1H3.
What are the key properties of 1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone?
1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone has a molecular weight of 256.41 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 83135547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).