N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C15H22F3N3O4S2 — CID 155832389

IUPACN-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NCC1CC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2S2.C2HF3O2/c1-20(17,18)15-9-11-8-13(11)2-5-16(6-3-13)10-12-14-4-7-19-12;3-2(4,5)1(6)7/h4,7,11,15H,2-3,5-6,8-10H2,1H3;(H,6,7)
InChIKeyNZHRBVSHKCLRCQ-UHFFFAOYSA-N
MW429.49 g/mol
LogP1.93
Rot. Bonds5

About N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155832389) has the molecular formula C15H22F3N3O4S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155832389
Molecular FormulaC15H22F3N3O4S2
Molecular Weight429.49 g/mol
Exact Mass429.10
IUPAC NameN-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NCC1CC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2S2.C2HF3O2/c1-20(17,18)15-9-11-8-13(11)2-5-16(6-3-13)10-12-14-4-7-19-12;3-2(4,5)1(6)7/h4,7,11,15H,2-3,5-6,8-10H2,1H3;(H,6,7)
InChIKeyNZHRBVSHKCLRCQ-UHFFFAOYSA-N
XLogP1.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155832389) is N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NCC1CC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is NZHRBVSHKCLRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2.C2HF3O2/c1-20(17,18)15-9-11-8-13(11)2-5-16(6-3-13)10-12-14-4-7-19-12;3-2(4,5)1(6)7/h4,7,11,15H,2-3,5-6,8-10H2,1H3;(H,6,7).
What are the key properties of N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 429.49 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).