1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone

C15H25N3O2S — CID 126458997

IUPAC1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone
SMILESCC(=O)N1C(C(=O)N2CCCC2)CSC12CCN(C)CC2
InChIInChI=1S/C15H25N3O2S/c1-12(19)18-13(14(20)17-7-3-4-8-17)11-21-15(18)5-9-16(2)10-6-15/h13H,3-11H2,1-2H3
InChIKeyRVAIIFKEKNWSGT-UHFFFAOYSA-N
MW311.45 g/mol
LogP0.99
Rot. Bonds1

About 1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone

1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone (PubChem CID 126458997) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone.

Molecular Properties

Compound Name1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone
PubChem CID126458997
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone
SMILESCC(=O)N1C(C(=O)N2CCCC2)CSC12CCN(C)CC2
InChIInChI=1S/C15H25N3O2S/c1-12(19)18-13(14(20)17-7-3-4-8-17)11-21-15(18)5-9-16(2)10-6-15/h13H,3-11H2,1-2H3
InChIKeyRVAIIFKEKNWSGT-UHFFFAOYSA-N
XLogP0.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone?
The IUPAC name of 1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone (CID 126458997) is 1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone.
What is the SMILES notation for 1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone?
The canonical SMILES for 1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone is CC(=O)N1C(C(=O)N2CCCC2)CSC12CCN(C)CC2.
What is the InChIKey of 1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone?
The InChIKey is RVAIIFKEKNWSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-12(19)18-13(14(20)17-7-3-4-8-17)11-21-15(18)5-9-16(2)10-6-15/h13H,3-11H2,1-2H3.
What are the key properties of 1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone?
1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone has a molecular weight of 311.45 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-methyl-3-(pyrrolidine-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone is sourced from PubChem (CID 126458997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).