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

C17H24N2O5S — CID 2868053

IUPAC3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC(C)CCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C17H24N2O5S/c1-10(2)4-5-22-7-11-6-17(13(20)23-11)9-16(3,24-14(17)21)12-8-25-15(18)19-12/h8,10-11H,4-7,9H2,1-3H3,(H2,18,19)
InChIKeyLGDSYPRYABNHCB-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.25
Rot. Bonds6

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

3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 2868053) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID2868053
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC(C)CCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C17H24N2O5S/c1-10(2)4-5-22-7-11-6-17(13(20)23-11)9-16(3,24-14(17)21)12-8-25-15(18)19-12/h8,10-11H,4-7,9H2,1-3H3,(H2,18,19)
InChIKeyLGDSYPRYABNHCB-UHFFFAOYSA-N
XLogP2.25
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 2868053) is 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-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-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is CC(C)CCOCC1CC2(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-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is LGDSYPRYABNHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-10(2)4-5-22-7-11-6-17(13(20)23-11)9-16(3,24-14(17)21)12-8-25-15(18)19-12/h8,10-11H,4-7,9H2,1-3H3,(H2,18,19).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 368.46 g/mol, XLogP of 2.25, 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)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 2868053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).