N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid)

C23H26F9N5O6S — CID 118747040

IUPACN-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccnc1)CC1CC12CCN(c1nncs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5S.3C2HF3O2/c1-21(11-14-3-2-6-18-10-14)12-15-9-17(15)4-7-22(8-5-17)16-20-19-13-23-16;3*3-2(4,5)1(6)7/h2-3,6,10,13,15H,4-5,7-9,11-12H2,1H3;3*(H,6,7)
InChIKeyHNQSKUBNJRHLRG-UHFFFAOYSA-N
MW671.54 g/mol
LogP4.57
Rot. Bonds5

About N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid)

N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747040) has the molecular formula C23H26F9N5O6S and a molecular weight of 671.54 g/mol. Its IUPAC name is N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747040
Molecular FormulaC23H26F9N5O6S
Molecular Weight671.54 g/mol
Exact Mass671.15
IUPAC NameN-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccnc1)CC1CC12CCN(c1nncs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5S.3C2HF3O2/c1-21(11-14-3-2-6-18-10-14)12-15-9-17(15)4-7-22(8-5-17)16-20-19-13-23-16;3*3-2(4,5)1(6)7/h2-3,6,10,13,15H,4-5,7-9,11-12H2,1H3;3*(H,6,7)
InChIKeyHNQSKUBNJRHLRG-UHFFFAOYSA-N
XLogP4.57
TPSA157.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.54
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

morpholin-4-yl-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155840662
1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171688687
N-methyl-N-(pyridin-3-ylmethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828216
N-methyl-1-[6-[(5-methylfuran-2-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 118747039
(3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155868446
N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155867020
8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171697046
N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 171697216
N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154884560
1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155835024
(3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826260
N-methyl-8-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689993

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid) (CID 118747040) is N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid) is CN(Cc1cccnc1)CC1CC12CCN(c1nncs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HNQSKUBNJRHLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S.3C2HF3O2/c1-21(11-14-3-2-6-18-10-14)12-15-9-17(15)4-7-22(8-5-17)16-20-19-13-23-16;3*3-2(4,5)1(6)7/h2-3,6,10,13,15H,4-5,7-9,11-12H2,1H3;3*(H,6,7).
What are the key properties of N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid)?
N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 671.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).