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-carboxylate

C16H19F6N3O5S2 — CID 135238380

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1)S(=O)(=O)c1nccs1
InChIInChI=1S/C16H19F6N3O5S2/c1-24(32(27,28)12-23-4-7-31-12)10-8-14(29-9-10)2-5-25(6-3-14)13(26)30-11(15(17,18)19)16(20,21)22/h4,7,10-11H,2-3,5-6,8-9H2,1H3
InChIKeyABTCMVPMGZPSEI-UHFFFAOYSA-N
MW511.47 g/mol
LogP3.02
Rot. Bonds4

About 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-carboxylate

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-carboxylate (PubChem CID 135238380) has the molecular formula C16H19F6N3O5S2 and a molecular weight of 511.47 g/mol. Its IUPAC name is 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-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135238380
Molecular FormulaC16H19F6N3O5S2
Molecular Weight511.47 g/mol
Exact Mass511.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1)S(=O)(=O)c1nccs1
InChIInChI=1S/C16H19F6N3O5S2/c1-24(32(27,28)12-23-4-7-31-12)10-8-14(29-9-10)2-5-25(6-3-14)13(26)30-11(15(17,18)19)16(20,21)22/h4,7,10-11H,2-3,5-6,8-9H2,1H3
InChIKeyABTCMVPMGZPSEI-UHFFFAOYSA-N
XLogP3.02
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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-carboxylate with MolForge

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Related Compounds

US10858373, Example 45
CID 135238396
N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745958
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502923
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate
CID 126543542
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
(1,3-Thiazol-2-ylsulfonylamino) 1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135240389
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 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-carboxylate?
The IUPAC name of 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-carboxylate (CID 135238380) is 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-carboxylate.
What is the SMILES notation for 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-carboxylate?
The canonical SMILES for 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-carboxylate is CN(C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1)S(=O)(=O)c1nccs1.
What is the InChIKey of 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-carboxylate?
The InChIKey is ABTCMVPMGZPSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6N3O5S2/c1-24(32(27,28)12-23-4-7-31-12)10-8-14(29-9-10)2-5-25(6-3-14)13(26)30-11(15(17,18)19)16(20,21)22/h4,7,10-11H,2-3,5-6,8-9H2,1H3.
What are the key properties of 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-carboxylate?
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-carboxylate has a molecular weight of 511.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylate is sourced from PubChem (CID 135238380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).