1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C18H28N2O2S — CID 91922136

IUPAC1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC1CN(C(C)=O)CC12CCN(Cc1sccc1C)CC2
InChIInChI=1S/C18H28N2O2S/c1-14-4-9-23-17(14)11-19-7-5-18(6-8-19)13-20(15(2)21)10-16(18)12-22-3/h4,9,16H,5-8,10-13H2,1-3H3
InChIKeyGYCSIUWZHDLRHA-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.76
Rot. Bonds4

About 1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91922136) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID91922136
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC1CN(C(C)=O)CC12CCN(Cc1sccc1C)CC2
InChIInChI=1S/C18H28N2O2S/c1-14-4-9-23-17(14)11-19-7-5-18(6-8-19)13-20(15(2)21)10-16(18)12-22-3/h4,9,16H,5-8,10-13H2,1-3H3
InChIKeyGYCSIUWZHDLRHA-UHFFFAOYSA-N
XLogP2.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 91922136) is 1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is COCC1CN(C(C)=O)CC12CCN(Cc1sccc1C)CC2.
What is the InChIKey of 1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is GYCSIUWZHDLRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-14-4-9-23-17(14)11-19-7-5-18(6-8-19)13-20(15(2)21)10-16(18)12-22-3/h4,9,16H,5-8,10-13H2,1-3H3.
What are the key properties of 1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 336.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91922136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).