3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one

C15H26N2O2S — CID 811444

IUPAC3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one
SMILESCCC(=O)N1CCC2(CC1)SCCN2C(=O)CC(C)C
InChIInChI=1S/C15H26N2O2S/c1-4-13(18)16-7-5-15(6-8-16)17(9-10-20-15)14(19)11-12(2)3/h12H,4-11H2,1-3H3
InChIKeyYJFKQVLUZSOKBK-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.34
Rot. Bonds3

About 3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one

3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one (PubChem CID 811444) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one
PubChem CID811444
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one
SMILESCCC(=O)N1CCC2(CC1)SCCN2C(=O)CC(C)C
InChIInChI=1S/C15H26N2O2S/c1-4-13(18)16-7-5-15(6-8-16)17(9-10-20-15)14(19)11-12(2)3/h12H,4-11H2,1-3H3
InChIKeyYJFKQVLUZSOKBK-UHFFFAOYSA-N
XLogP2.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ngx-267
CID 10013505
4-Methyl-8-(3-methylbutanoyl)-1lambda~6~-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
CID 91923749
8-Isobutyryl-4-methyl-1lambda-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
CID 91923752
4-Methyl-8-(4-methylpentanoyl)-1lambda~6~-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
CID 91923766
8-(3,3-Dimethylbutanoyl)-4-methyl-1,1-dioxo-1lambda6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923770
8-(2,2-Dimethylbutanoyl)-4-methyl-1lambda-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
CID 91923775
8-Acetyl-4-(cyclopropylmethyl)-1-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-3-one
CID 110197136
2-Ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 11528611
4-[3-(Dimethylamino)propyl]-8-hexyl-1-thia-4,8-diazaspiro[4,5]decan-3-one
CID 162640104
1-Cyclopentyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
CID 53016008
(R)-2-Ethyl-8-methyl-1-thia-4,8-diaza-spiro[4.5]decan-3-one
CID 11694209
S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate
CID 15086806

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one (CID 811444) is 3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one is CCC(=O)N1CCC2(CC1)SCCN2C(=O)CC(C)C.
What is the InChIKey of 3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one?
The InChIKey is YJFKQVLUZSOKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-4-13(18)16-7-5-15(6-8-16)17(9-10-20-15)14(19)11-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one?
3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one has a molecular weight of 298.45 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(8-propanoyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)butan-1-one is sourced from PubChem (CID 811444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).