2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C18H28F3N3O2S — CID 155864240

IUPAC2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCC(C)N1CCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3S.C2HF3O2/c1-3-14(2)19-9-6-16(13-19)5-4-8-18(12-16)11-15-17-7-10-20-15;3-2(4,5)1(6)7/h7,10,14H,3-6,8-9,11-13H2,1-2H3;(H,6,7)
InChIKeyXTDBLNAFKDWIGZ-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.86
Rot. Bonds4

About 2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155864240) has the molecular formula C18H28F3N3O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155864240
Molecular FormulaC18H28F3N3O2S
Molecular Weight407.50 g/mol
Exact Mass407.19
IUPAC Name2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCC(C)N1CCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3S.C2HF3O2/c1-3-14(2)19-9-6-16(13-19)5-4-8-18(12-16)11-15-17-7-10-20-15;3-2(4,5)1(6)7/h7,10,14H,3-6,8-9,11-13H2,1-2H3;(H,6,7)
InChIKeyXTDBLNAFKDWIGZ-UHFFFAOYSA-N
XLogP3.86
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3233568
1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233453
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-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742894
2-[(3-Methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743023
2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743510
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743530
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
2-[[2-(Oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745764

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155864240) is 2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is CCC(C)N1CCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is XTDBLNAFKDWIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S.C2HF3O2/c1-3-14(2)19-9-6-16(13-19)5-4-8-18(12-16)11-15-17-7-10-20-15;3-2(4,5)1(6)7/h7,10,14H,3-6,8-9,11-13H2,1-2H3;(H,6,7).
What are the key properties of 2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 407.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).