8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C15H22F3N3O6S2 — CID 118743930

IUPAC8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC2(CN(Cc3nccs3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O4S2.C2HF3O2/c1-22(17,18)16-4-5-19-11-13(10-16)9-15(3-6-20-13)8-12-14-2-7-21-12;3-2(4,5)1(6)7/h2,7H,3-6,8-11H2,1H3;(H,6,7)
InChIKeyZCUUZBGPRVHFKO-UHFFFAOYSA-N
MW461.48 g/mol
LogP0.64
Rot. Bonds3

About 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118743930) has the molecular formula C15H22F3N3O6S2 and a molecular weight of 461.48 g/mol. Its IUPAC name is 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118743930
Molecular FormulaC15H22F3N3O6S2
Molecular Weight461.48 g/mol
Exact Mass461.09
IUPAC Name8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC2(CN(Cc3nccs3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O4S2.C2HF3O2/c1-22(17,18)16-4-5-19-11-13(10-16)9-15(3-6-20-13)8-12-14-2-7-21-12;3-2(4,5)1(6)7/h2,7H,3-6,8-11H2,1H3;(H,6,7)
InChIKeyZCUUZBGPRVHFKO-UHFFFAOYSA-N
XLogP0.64
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118743930) is 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCOCC2(CN(Cc3nccs3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is ZCUUZBGPRVHFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2.C2HF3O2/c1-22(17,18)16-4-5-19-11-13(10-16)9-15(3-6-20-13)8-12-14-2-7-21-12;3-2(4,5)1(6)7/h2,7H,3-6,8-11H2,1H3;(H,6,7).
What are the key properties of 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).