2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C15H22F3N3O4S2 — CID 118742885

IUPAC2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2S2.C2HF3O2/c1-20(17,18)16-7-2-3-13(16)4-8-15(9-5-13)11-12-14-6-10-19-12;3-2(4,5)1(6)7/h6,10H,2-5,7-9,11H2,1H3;(H,6,7)
InChIKeyFOZXJADAPUNIAC-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.17
Rot. Bonds3

About 2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118742885) has the molecular formula C15H22F3N3O4S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118742885
Molecular FormulaC15H22F3N3O4S2
Molecular Weight429.49 g/mol
Exact Mass429.10
IUPAC Name2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2S2.C2HF3O2/c1-20(17,18)16-7-2-3-13(16)4-8-15(9-5-13)11-12-14-6-10-19-12;3-2(4,5)1(6)7/h6,10H,2-5,7-9,11H2,1H3;(H,6,7)
InChIKeyFOZXJADAPUNIAC-UHFFFAOYSA-N
XLogP2.17
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118742885) is 2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is FOZXJADAPUNIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2.C2HF3O2/c1-20(17,18)16-7-2-3-13(16)4-8-15(9-5-13)11-12-14-6-10-19-12;3-2(4,5)1(6)7/h6,10H,2-5,7-9,11H2,1H3;(H,6,7).
What are the key properties of 2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 429.49 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).