1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone

C14H26N2OS — CID 83137149

IUPAC1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone
SMILESCC1CCC(CN)CN1C(=O)CC1CCSCC1
InChIInChI=1S/C14H26N2OS/c1-11-2-3-13(9-15)10-16(11)14(17)8-12-4-6-18-7-5-12/h11-13H,2-10,15H2,1H3
InChIKeyPWBNXXLOPHBGGN-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.11
Rot. Bonds3

About 1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone

1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone (PubChem CID 83137149) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone
PubChem CID83137149
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone
SMILESCC1CCC(CN)CN1C(=O)CC1CCSCC1
InChIInChI=1S/C14H26N2OS/c1-11-2-3-13(9-15)10-16(11)14(17)8-12-4-6-18-7-5-12/h11-13H,2-10,15H2,1H3
InChIKeyPWBNXXLOPHBGGN-UHFFFAOYSA-N
XLogP2.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone?
The IUPAC name of 1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone (CID 83137149) is 1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone is CC1CCC(CN)CN1C(=O)CC1CCSCC1.
What is the InChIKey of 1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone?
The InChIKey is PWBNXXLOPHBGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-11-2-3-13(9-15)10-16(11)14(17)8-12-4-6-18-7-5-12/h11-13H,2-10,15H2,1H3.
What are the key properties of 1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone?
1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone has a molecular weight of 270.44 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone is sourced from PubChem (CID 83137149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).