2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)

C24H28F9N5O7S — CID 155826201

IUPAC2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2CC3(CC(COCc4cccnc4)CCN3C)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.3C2HF3O2/c1-14-20-21-17(25-14)23-12-18(13-23)8-15(5-7-22(18)2)10-24-11-16-4-3-6-19-9-16;3*3-2(4,5)1(6)7/h3-4,6,9,15H,5,7-8,10-13H2,1-2H3;3*(H,6,7)
InChIKeyMAOOWOSDZQVCFB-UHFFFAOYSA-N
MW701.56 g/mol
LogP4.26
Rot. Bonds5

About 2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)

2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155826201) has the molecular formula C24H28F9N5O7S and a molecular weight of 701.56 g/mol. Its IUPAC name is 2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID155826201
Molecular FormulaC24H28F9N5O7S
Molecular Weight701.56 g/mol
Exact Mass701.16
IUPAC Name2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2CC3(CC(COCc4cccnc4)CCN3C)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.3C2HF3O2/c1-14-20-21-17(25-14)23-12-18(13-23)8-15(5-7-22(18)2)10-24-11-16-4-3-6-19-9-16;3*3-2(4,5)1(6)7/h3-4,6,9,15H,5,7-8,10-13H2,1-2H3;3*(H,6,7)
InChIKeyMAOOWOSDZQVCFB-UHFFFAOYSA-N
XLogP4.26
TPSA166.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.56
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) (CID 155826201) is 2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) is Cc1nnc(N2CC3(CC(COCc4cccnc4)CCN3C)C2)s1.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 2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is MAOOWOSDZQVCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.3C2HF3O2/c1-14-20-21-17(25-14)23-12-18(13-23)8-15(5-7-22(18)2)10-24-11-16-4-3-6-19-9-16;3*3-2(4,5)1(6)7/h3-4,6,9,15H,5,7-8,10-13H2,1-2H3;3*(H,6,7).
What are the key properties of 2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)?
2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 701.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).