5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one

C12H16N2OS — CID 83271018

IUPAC5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one
SMILESCc1cscc1CN1C(=O)C2(CC2)NC1C
InChIInChI=1S/C12H16N2OS/c1-8-6-16-7-10(8)5-14-9(2)13-12(3-4-12)11(14)15/h6-7,9,13H,3-5H2,1-2H3
InChIKeyJEZDNUPAYKUPBW-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.87
Rot. Bonds2

About 5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one

5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83271018) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83271018
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one
SMILESCc1cscc1CN1C(=O)C2(CC2)NC1C
InChIInChI=1S/C12H16N2OS/c1-8-6-16-7-10(8)5-14-9(2)13-12(3-4-12)11(14)15/h6-7,9,13H,3-5H2,1-2H3
InChIKeyJEZDNUPAYKUPBW-UHFFFAOYSA-N
XLogP1.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-6-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83241893
3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one
CID 83270782
6-butyl-5-methyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83238133
2-cyclopentyl-5-methyl-3-[(4-methylthiophen-3-yl)methyl]imidazolidin-4-one
CID 83271179
5-methyl-6-(2-thiomorpholin-4-ylethyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 114173990
2-(2,4-dimethylphenyl)-3-[(4-methylthiophen-3-yl)methyl]imidazolidin-4-one
CID 83267679
6-[2-[cyclopropyl(methyl)amino]ethyl]-5-methyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83255006
3-[(4-methylthiophen-3-yl)methyl]-5-propan-2-yl-2-thiophen-3-ylimidazolidin-4-one
CID 83267709
5-methyl-6-(4-propan-2-yloxybutyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 114137001
5-methyl-6-[2-(3-methylbutoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one
CID 83251969
2-methyl-3-(2-piperidin-1-ylethyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83244839
3-[(1-ethylcyclobutyl)methyl]-2-methyl-1,3-diazaspiro[4.4]nonan-4-one
CID 114109762

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one (CID 83271018) is 5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one is Cc1cscc1CN1C(=O)C2(CC2)NC1C.
What is the InChIKey of 5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is JEZDNUPAYKUPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8-6-16-7-10(8)5-14-9(2)13-12(3-4-12)11(14)15/h6-7,9,13H,3-5H2,1-2H3.
What are the key properties of 5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one?
5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 236.34 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(4-methylthiophen-3-yl)methyl]-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83271018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).