(2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C17H22N4O7S2 — CID 135238396

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C1COC2(CCN(C(=O)ON3C(=O)CCC3=O)CC2)C1)S(=O)(=O)c1nccs1
InChIInChI=1S/C17H22N4O7S2/c1-19(30(25,26)15-18-6-9-29-15)12-10-17(27-11-12)4-7-20(8-5-17)16(24)28-21-13(22)2-3-14(21)23/h6,9,12H,2-5,7-8,10-11H2,1H3
InChIKeyPLQVVHUKULJRCV-UHFFFAOYSA-N
MW458.52 g/mol
LogP0.59
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135238396) has the molecular formula C17H22N4O7S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135238396
Molecular FormulaC17H22N4O7S2
Molecular Weight458.52 g/mol
Exact Mass458.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C1COC2(CCN(C(=O)ON3C(=O)CCC3=O)CC2)C1)S(=O)(=O)c1nccs1
InChIInChI=1S/C17H22N4O7S2/c1-19(30(25,26)15-18-6-9-29-15)12-10-17(27-11-12)4-7-20(8-5-17)16(24)28-21-13(22)2-3-14(21)23/h6,9,12H,2-5,7-8,10-11H2,1H3
InChIKeyPLQVVHUKULJRCV-UHFFFAOYSA-N
XLogP0.59
TPSA126.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

US10858373, Example 40
CID 135238380
3-[Methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 151255385
(3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 153966434

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135238396) is (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN(C1COC2(CCN(C(=O)ON3C(=O)CCC3=O)CC2)C1)S(=O)(=O)c1nccs1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is PLQVVHUKULJRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O7S2/c1-19(30(25,26)15-18-6-9-29-15)12-10-17(27-11-12)4-7-20(8-5-17)16(24)28-21-13(22)2-3-14(21)23/h6,9,12H,2-5,7-8,10-11H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135238396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).