2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C12H17N3O5S2 — CID 135240388

IUPAC2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESNC1(S(=O)(=O)c2nccs2)CCC2(CCN(C(=O)O)CC2)O1
InChIInChI=1S/C12H17N3O5S2/c13-12(22(18,19)9-14-5-8-21-9)2-1-11(20-12)3-6-15(7-4-11)10(16)17/h5,8H,1-4,6-7,13H2,(H,16,17)
InChIKeySOKQIGQQLYISQH-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.85
Rot. Bonds2

About 2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 135240388) has the molecular formula C12H17N3O5S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID135240388
Molecular FormulaC12H17N3O5S2
Molecular Weight347.42 g/mol
Exact Mass347.06
IUPAC Name2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESNC1(S(=O)(=O)c2nccs2)CCC2(CCN(C(=O)O)CC2)O1
InChIInChI=1S/C12H17N3O5S2/c13-12(22(18,19)9-14-5-8-21-9)2-1-11(20-12)3-6-15(7-4-11)10(16)17/h5,8H,1-4,6-7,13H2,(H,16,17)
InChIKeySOKQIGQQLYISQH-UHFFFAOYSA-N
XLogP0.85
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 135240388) is 2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is NC1(S(=O)(=O)c2nccs2)CCC2(CCN(C(=O)O)CC2)O1.
What is the InChIKey of 2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is SOKQIGQQLYISQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S2/c13-12(22(18,19)9-14-5-8-21-9)2-1-11(20-12)3-6-15(7-4-11)10(16)17/h5,8H,1-4,6-7,13H2,(H,16,17).
What are the key properties of 2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1,3-thiazol-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 135240388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).