2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

C17H24F3N3O3S — CID 155854026

IUPAC2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCCC12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3OS.C2HF3O2/c1-12(2)14(19)18-7-3-4-15(18)5-8-17(11-15)10-13-16-6-9-20-13;3-2(4,5)1(6)7/h6,9,12H,3-5,7-8,10-11H2,1-2H3;(H,6,7)
InChIKeyQNLSCAASZNVCCB-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.00
Rot. Bonds3

About 2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155854026) has the molecular formula C17H24F3N3O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155854026
Molecular FormulaC17H24F3N3O3S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC Name2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCCC12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3OS.C2HF3O2/c1-12(2)14(19)18-7-3-4-15(18)5-8-17(11-15)10-13-16-6-9-20-13;3-2(4,5)1(6)7/h6,9,12H,3-5,7-8,10-11H2,1-2H3;(H,6,7)
InChIKeyQNLSCAASZNVCCB-UHFFFAOYSA-N
XLogP3.00
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155833051
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853847
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155840733
9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155854009
pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155859973
N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155861079
2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole
CID 97396857
1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233453
2-[[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 131645302
2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155840979
pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848604

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 155854026) is 2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CCCC12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is QNLSCAASZNVCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS.C2HF3O2/c1-12(2)14(19)18-7-3-4-15(18)5-8-17(11-15)10-13-16-6-9-20-13;3-2(4,5)1(6)7/h6,9,12H,3-5,7-8,10-11H2,1-2H3;(H,6,7).
What are the key properties of 2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 407.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).