[2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C20H25F3N4O3S — CID 155847346

IUPAC[2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CCN(C(=O)c3ccsc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-20-10-6-19-16(20)12-21-7-3-18(14-21)4-8-22(9-5-18)17(23)15-2-11-24-13-15;3-2(4,5)1(6)7/h2,6,10-11,13H,3-5,7-9,12,14H2,1H3;(H,6,7)
InChIKeyZGKZQILHSHLRIY-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.24
Rot. Bonds3

About [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847346) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155847346
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name[2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CCN(C(=O)c3ccsc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-20-10-6-19-16(20)12-21-7-3-18(14-21)4-8-22(9-5-18)17(23)15-2-11-24-13-15;3-2(4,5)1(6)7/h2,6,10-11,13H,3-5,7-9,12,14H2,1H3;(H,6,7)
InChIKeyZGKZQILHSHLRIY-UHFFFAOYSA-N
XLogP3.24
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[3-(2-Propan-2-ylimidazol-1-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53618962
(4-(((1-methyl-1H-imidazol-2-yl)thio)methyl)piperidin-1-yl)(thiophen-3-yl)methanone
CID 71800875
N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 38342814
N-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 56453328
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylthiophene-3-carboxamide
CID 60417739
(2-Pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829895
[2-[(1-Methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832799
(8-Pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155836390
[9-[(1-Methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839281
1-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155839479
2-[(1-Methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155841745
[6-(Pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842338

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155847346) is [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CCN(C(=O)c3ccsc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZGKZQILHSHLRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c1-20-10-6-19-16(20)12-21-7-3-18(14-21)4-8-22(9-5-18)17(23)15-2-11-24-13-15;3-2(4,5)1(6)7/h2,6,10-11,13H,3-5,7-9,12,14H2,1H3;(H,6,7).
What are the key properties of [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.51 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).