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

C20H28N2O5S — CID 3145188

IUPAC3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESC=CCNc1nc(C2(C)CC3(CC(COCCC(C)C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C20H28N2O5S/c1-5-7-21-18-22-15(11-28-18)19(4)12-20(17(24)27-19)9-14(26-16(20)23)10-25-8-6-13(2)3/h5,11,13-14H,1,6-10,12H2,2-4H3,(H,21,22)
InChIKeyZODBUEYXUFSRTI-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.27
Rot. Bonds9

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

3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 3145188) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID3145188
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESC=CCNc1nc(C2(C)CC3(CC(COCCC(C)C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C20H28N2O5S/c1-5-7-21-18-22-15(11-28-18)19(4)12-20(17(24)27-19)9-14(26-16(20)23)10-25-8-6-13(2)3/h5,11,13-14H,1,6-10,12H2,2-4H3,(H,21,22)
InChIKeyZODBUEYXUFSRTI-UHFFFAOYSA-N
XLogP3.27
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.27
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 3145188) is 3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is C=CCNc1nc(C2(C)CC3(CC(COCCC(C)C)OC3=O)C(=O)O2)cs1.
What is the InChIKey of 3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is ZODBUEYXUFSRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-5-7-21-18-22-15(11-28-18)19(4)12-20(17(24)27-19)9-14(26-16(20)23)10-25-8-6-13(2)3/h5,11,13-14H,1,6-10,12H2,2-4H3,(H,21,22).
What are the key properties of 3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 408.52 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(3-methylbutoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 3145188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).