[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C20H25F3N4O4S — CID 155832799

IUPAC[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(COCCN(C(=O)c3ccsc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2S.C2HF3O2/c1-20-6-4-19-16(20)10-21-5-3-18(12-21)13-22(7-8-24-14-18)17(23)15-2-9-25-11-15;3-2(4,5)1(6)7/h2,4,6,9,11H,3,5,7-8,10,12-14H2,1H3;(H,6,7)
InChIKeyGFROZLYECHEUNU-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.48
Rot. Bonds3

About [2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832799) has the molecular formula C20H25F3N4O4S and a molecular weight of 474.51 g/mol. Its IUPAC name is [2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155832799
Molecular FormulaC20H25F3N4O4S
Molecular Weight474.51 g/mol
Exact Mass474.15
IUPAC Name[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(COCCN(C(=O)c3ccsc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2S.C2HF3O2/c1-20-6-4-19-16(20)10-21-5-3-18(12-21)13-22(7-8-24-14-18)17(23)15-2-9-25-11-15;3-2(4,5)1(6)7/h2,4,6,9,11H,3,5,7-8,10,12-14H2,1H3;(H,6,7)
InChIKeyGFROZLYECHEUNU-UHFFFAOYSA-N
XLogP2.48
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(1-Methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118739739
N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155828257
[2-[(1-Methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155836689
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
[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
[2-[(1-Methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847346
N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155851515
[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155853281
2-[(1-Methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155859952
N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155863878
(2-Pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155864339
2-[(1-Methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171688630

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [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) is [2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(COCCN(C(=O)c3ccsc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GFROZLYECHEUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.C2HF3O2/c1-20-6-4-19-16(20)10-21-5-3-18(12-21)13-22(7-8-24-14-18)17(23)15-2-9-25-11-15;3-2(4,5)1(6)7/h2,4,6,9,11H,3,5,7-8,10,12-14H2,1H3;(H,6,7).
What are the key properties of [2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 474.51 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).