3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

C16H22N2O5S — CID 2868359

IUPAC3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC(C)COCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C16H22N2O5S/c1-9(2)5-21-6-10-4-16(12(19)22-10)8-15(3,23-13(16)20)11-7-24-14(17)18-11/h7,9-10H,4-6,8H2,1-3H3,(H2,17,18)
InChIKeyRQPYOCLYNKQFLM-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.86
Rot. Bonds5

About 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 2868359) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID2868359
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC(C)COCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C16H22N2O5S/c1-9(2)5-21-6-10-4-16(12(19)22-10)8-15(3,23-13(16)20)11-7-24-14(17)18-11/h7,9-10H,4-6,8H2,1-3H3,(H2,17,18)
InChIKeyRQPYOCLYNKQFLM-UHFFFAOYSA-N
XLogP1.86
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 2868359) is 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is CC(C)COCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is RQPYOCLYNKQFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-9(2)5-21-6-10-4-16(12(19)22-10)8-15(3,23-13(16)20)11-7-24-14(17)18-11/h7,9-10H,4-6,8H2,1-3H3,(H2,17,18).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 354.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 2868359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).