2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C14H20F3N3O4S2 — CID 118742894

IUPAC2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCCC12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O2S2.C2HF3O2/c1-19(16,17)15-6-2-3-12(15)4-7-14(10-12)9-11-13-5-8-18-11;3-2(4,5)1(6)7/h5,8H,2-4,6-7,9-10H2,1H3;(H,6,7)
InChIKeyBVFRNHIJCKPHLX-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.78
Rot. Bonds3

About 2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118742894) has the molecular formula C14H20F3N3O4S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118742894
Molecular FormulaC14H20F3N3O4S2
Molecular Weight415.46 g/mol
Exact Mass415.08
IUPAC Name2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCCC12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O2S2.C2HF3O2/c1-19(16,17)15-6-2-3-12(15)4-7-14(10-12)9-11-13-5-8-18-11;3-2(4,5)1(6)7/h5,8H,2-4,6-7,9-10H2,1H3;(H,6,7)
InChIKeyBVFRNHIJCKPHLX-UHFFFAOYSA-N
XLogP1.78
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-Methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole
CID 118742895
2-[(1-Methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742885
2-[(1-Methylsulfonyl-1,8-diazaspiro[5.5]undecan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742897
2-[[1-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745765
2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022741
(3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
CID 155829574
2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155838989
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
2-[(1-Methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155858050
2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155860450
2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155862216
2-[(2-Butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155864240

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118742894) is 2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCCC12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is BVFRNHIJCKPHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2.C2HF3O2/c1-19(16,17)15-6-2-3-12(15)4-7-14(10-12)9-11-13-5-8-18-11;3-2(4,5)1(6)7/h5,8H,2-4,6-7,9-10H2,1H3;(H,6,7).
What are the key properties of 2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 415.46 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).