2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

C15H26N2O2S — CID 42773978

IUPAC2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C
InChIInChI=1S/C15H26N2O2S/c1-11(2)13(18)16-7-5-15(6-8-16)17(9-10-20-15)14(19)12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyNVUGPHHAGVJSGO-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.19
Rot. Bonds2

About 2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (PubChem CID 42773978) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
PubChem CID42773978
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C
InChIInChI=1S/C15H26N2O2S/c1-11(2)13(18)16-7-5-15(6-8-16)17(9-10-20-15)14(19)12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyNVUGPHHAGVJSGO-UHFFFAOYSA-N
XLogP2.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (CID 42773978) is 2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is CC(C)C(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C.
What is the InChIKey of 2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The InChIKey is NVUGPHHAGVJSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-11(2)13(18)16-7-5-15(6-8-16)17(9-10-20-15)14(19)12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one has a molecular weight of 298.45 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is sourced from PubChem (CID 42773978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).