2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone

C13H26N2OS — CID 66226077

IUPAC2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC(CN)CSCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C13H26N2OS/c1-10(7-14)8-17-9-13(16)15-11(2)5-4-6-12(15)3/h10-12H,4-9,14H2,1-3H3
InChIKeyIBOAFQCFGHFHHK-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.10
Rot. Bonds5

About 2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 66226077) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID66226077
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC(CN)CSCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C13H26N2OS/c1-10(7-14)8-17-9-13(16)15-11(2)5-4-6-12(15)3/h10-12H,4-9,14H2,1-3H3
InChIKeyIBOAFQCFGHFHHK-UHFFFAOYSA-N
XLogP2.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 66226077) is 2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone is CC(CN)CSCC(=O)N1C(C)CCCC1C.
What is the InChIKey of 2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is IBOAFQCFGHFHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-10(7-14)8-17-9-13(16)15-11(2)5-4-6-12(15)3/h10-12H,4-9,14H2,1-3H3.
What are the key properties of 2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 258.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 66226077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).