N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C16H30N2OS — CID 79895315

IUPACN-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCN1CCCC(CNC2CCOC3(CCSCC3)C2)C1
InChIInChI=1S/C16H30N2OS/c1-18-7-2-3-14(13-18)12-17-15-4-8-19-16(11-15)5-9-20-10-6-16/h14-15,17H,2-13H2,1H3
InChIKeyPIYROTLJJGLLON-UHFFFAOYSA-N
MW298.50 g/mol
LogP2.36
Rot. Bonds3

About N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79895315) has the molecular formula C16H30N2OS and a molecular weight of 298.50 g/mol. Its IUPAC name is N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79895315
Molecular FormulaC16H30N2OS
Molecular Weight298.50 g/mol
Exact Mass298.21
IUPAC NameN-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCN1CCCC(CNC2CCOC3(CCSCC3)C2)C1
InChIInChI=1S/C16H30N2OS/c1-18-7-2-3-14(13-18)12-17-15-4-8-19-16(11-15)5-9-20-10-6-16/h14-15,17H,2-13H2,1H3
InChIKeyPIYROTLJJGLLON-UHFFFAOYSA-N
XLogP2.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79895315) is N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine is CN1CCCC(CNC2CCOC3(CCSCC3)C2)C1.
What is the InChIKey of N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is PIYROTLJJGLLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2OS/c1-18-7-2-3-14(13-18)12-17-15-4-8-19-16(11-15)5-9-20-10-6-16/h14-15,17H,2-13H2,1H3.
What are the key properties of N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 298.50 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-3-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79895315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).