(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C19H21N3O5S — CID 47093904

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)OCc1coc(-c3cccs3)n1)C2=O
InChIInChI=1S/C19H21N3O5S/c1-12-4-6-19(7-5-12)17(24)22(18(25)21-19)9-15(23)26-10-13-11-27-16(20-13)14-3-2-8-28-14/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,21,25)
InChIKeyPVFMJMYYKLIPFB-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.95
Rot. Bonds5

About (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 47093904) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID47093904
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)OCc1coc(-c3cccs3)n1)C2=O
InChIInChI=1S/C19H21N3O5S/c1-12-4-6-19(7-5-12)17(24)22(18(25)21-19)9-15(23)26-10-13-11-27-16(20-13)14-3-2-8-28-14/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,21,25)
InChIKeyPVFMJMYYKLIPFB-UHFFFAOYSA-N
XLogP2.95
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 47093904) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC1CCC2(CC1)NC(=O)N(CC(=O)OCc1coc(-c3cccs3)n1)C2=O.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is PVFMJMYYKLIPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12-4-6-19(7-5-12)17(24)22(18(25)21-19)9-15(23)26-10-13-11-27-16(20-13)14-3-2-8-28-14/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,21,25).
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 403.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 47093904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).