2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C23H30F6N4O5S — CID 155833340

IUPAC2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOCC3(CCN(Cc4nccn4C)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4OS.2C2HF3O2/c1-16-3-4-17(25-16)11-23-9-10-24-15-19(14-23)5-7-22(13-19)12-18-20-6-8-21(18)2;2*3-2(4,5)1(6)7/h3-4,6,8H,5,7,9-15H2,1-2H3;2*(H,6,7)
InChIKeyPTIVQKDIGBFKTD-UHFFFAOYSA-N
MW588.57 g/mol
LogP3.78
Rot. Bonds4

About 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833340) has the molecular formula C23H30F6N4O5S and a molecular weight of 588.57 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833340
Molecular FormulaC23H30F6N4O5S
Molecular Weight588.57 g/mol
Exact Mass588.18
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOCC3(CCN(Cc4nccn4C)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4OS.2C2HF3O2/c1-16-3-4-17(25-16)11-23-9-10-24-15-19(14-23)5-7-22(13-19)12-18-20-6-8-21(18)2;2*3-2(4,5)1(6)7/h3-4,6,8H,5,7,9-15H2,1-2H3;2*(H,6,7)
InChIKeyPTIVQKDIGBFKTD-UHFFFAOYSA-N
XLogP3.78
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-ethyl-N-[[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746153
N,N-dimethyl-1-[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746798
2-[(5-Methylthiophen-2-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155824804
10-[(1-Methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155826772
3-Imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155829825
8-[(5-Methylthiophen-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155830958
3-(Imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155832613
1-[[8-[(5-Methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155832877
6-(Cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155836264
[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
6-(Methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155836801
6-(Methoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155841251

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155833340) is 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCOCC3(CCN(Cc4nccn4C)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PTIVQKDIGBFKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.2C2HF3O2/c1-16-3-4-17(25-16)11-23-9-10-24-15-19(14-23)5-7-22(13-19)12-18-20-6-8-21(18)2;2*3-2(4,5)1(6)7/h3-4,6,8H,5,7,9-15H2,1-2H3;2*(H,6,7).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 588.57 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).