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

C16H22N2O5S — CID 3125223

IUPAC3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C16H22N2O5S/c1-3-4-5-21-7-10-6-16(12(19)22-10)9-15(2,23-13(16)20)11-8-24-14(17)18-11/h8,10H,3-7,9H2,1-2H3,(H2,17,18)
InChIKeyMHYSYYXGTKZGOS-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.01
Rot. Bonds6

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

3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 3125223) 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)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID3125223
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C16H22N2O5S/c1-3-4-5-21-7-10-6-16(12(19)22-10)9-15(2,23-13(16)20)11-8-24-14(17)18-11/h8,10H,3-7,9H2,1-2H3,(H2,17,18)
InChIKeyMHYSYYXGTKZGOS-UHFFFAOYSA-N
XLogP2.01
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 3125223) is 3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is CCCCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is MHYSYYXGTKZGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-4-5-21-7-10-6-16(12(19)22-10)9-15(2,23-13(16)20)11-8-24-14(17)18-11/h8,10H,3-7,9H2,1-2H3,(H2,17,18).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-(2-amino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 354.43 g/mol, XLogP of 2.01, 6 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)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 3125223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).