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

C16H19F6N3O5S2 — CID 156529378

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCN(C1CC2(CCN(C(=O)O)CC2)OC1C(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1nccs1
InChIInChI=1S/C16H19F6N3O5S2/c1-24(32(28,29)12-23-4-7-31-12)9-8-14(2-5-25(6-3-14)13(26)27)30-10(9)11(15(17,18)19)16(20,21)22/h4,7,9-11H,2-3,5-6,8H2,1H3,(H,26,27)
InChIKeyWTQXNAZIEZWTOY-UHFFFAOYSA-N
MW511.47 g/mol
LogP3.17
Rot. Bonds4

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

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 156529378) has the molecular formula C16H19F6N3O5S2 and a molecular weight of 511.47 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID156529378
Molecular FormulaC16H19F6N3O5S2
Molecular Weight511.47 g/mol
Exact Mass511.07
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCN(C1CC2(CCN(C(=O)O)CC2)OC1C(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1nccs1
InChIInChI=1S/C16H19F6N3O5S2/c1-24(32(28,29)12-23-4-7-31-12)9-8-14(2-5-25(6-3-14)13(26)27)30-10(9)11(15(17,18)19)16(20,21)22/h4,7,9-11H,2-3,5-6,8H2,1H3,(H,26,27)
InChIKeyWTQXNAZIEZWTOY-UHFFFAOYSA-N
XLogP3.17
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 156529378) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CN(C1CC2(CCN(C(=O)O)CC2)OC1C(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1nccs1.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is WTQXNAZIEZWTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6N3O5S2/c1-24(32(28,29)12-23-4-7-31-12)9-8-14(2-5-25(6-3-14)13(26)27)30-10(9)11(15(17,18)19)16(20,21)22/h4,7,9-11H,2-3,5-6,8H2,1H3,(H,26,27).
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 511.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 156529378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).