4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C17H20N4O3S — CID 86981895

IUPAC4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc(C(C#N)C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)n1
InChIInChI=1S/C17H20N4O3S/c1-10-5-3-4-6-17(10)15(23)21(16(24)20-17)8-13(22)12(7-18)14-19-11(2)9-25-14/h9-10,12H,3-6,8H2,1-2H3,(H,20,24)
InChIKeyOZBHOBCWOVAKSN-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.13
Rot. Bonds4

About 4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 86981895) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID86981895
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc(C(C#N)C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)n1
InChIInChI=1S/C17H20N4O3S/c1-10-5-3-4-6-17(10)15(23)21(16(24)20-17)8-13(22)12(7-18)14-19-11(2)9-25-14/h9-10,12H,3-6,8H2,1-2H3,(H,20,24)
InChIKeyOZBHOBCWOVAKSN-UHFFFAOYSA-N
XLogP2.13
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of 4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 86981895) is 4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc(C(C#N)C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)n1.
What is the InChIKey of 4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is OZBHOBCWOVAKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-10-5-3-4-6-17(10)15(23)21(16(24)20-17)8-13(22)12(7-18)14-19-11(2)9-25-14/h9-10,12H,3-6,8H2,1-2H3,(H,20,24).
What are the key properties of 4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 360.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 86981895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).