5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one

C13H22N2OS — CID 103065437

IUPAC5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCC(C)CC1NC2(CC2)C(=O)N1C1CCSC1
InChIInChI=1S/C13H22N2OS/c1-9(2)7-11-14-13(4-5-13)12(16)15(11)10-3-6-17-8-10/h9-11,14H,3-8H2,1-2H3
InChIKeyNYGKZVSDQTYLMW-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.83
Rot. Bonds3

About 5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one

5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 103065437) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID103065437
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCC(C)CC1NC2(CC2)C(=O)N1C1CCSC1
InChIInChI=1S/C13H22N2OS/c1-9(2)7-11-14-13(4-5-13)12(16)15(11)10-3-6-17-8-10/h9-11,14H,3-8H2,1-2H3
InChIKeyNYGKZVSDQTYLMW-UHFFFAOYSA-N
XLogP1.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one (CID 103065437) is 5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one is CC(C)CC1NC2(CC2)C(=O)N1C1CCSC1.
What is the InChIKey of 5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is NYGKZVSDQTYLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-9(2)7-11-14-13(4-5-13)12(16)15(11)10-3-6-17-8-10/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one?
5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 254.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-6-(thiolan-3-yl)-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 103065437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).