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

C24H29F9N4O7S — CID 155859952

IUPAC2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(COCCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4OS.3C2HF3O2/c1-20-6-4-19-17(20)11-21-5-3-18(13-21)14-22(7-8-23-15-18)10-16-2-9-24-12-16;3*3-2(4,5)1(6)7/h2,4,6,9,12H,3,5,7-8,10-11,13-15H2,1H3;3*(H,6,7)
InChIKeyPXCDUORBMGHZKZ-UHFFFAOYSA-N
MW688.57 g/mol
LogP4.11
Rot. Bonds4

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

2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155859952) has the molecular formula C24H29F9N4O7S and a molecular weight of 688.57 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155859952
Molecular FormulaC24H29F9N4O7S
Molecular Weight688.57 g/mol
Exact Mass688.16
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(COCCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4OS.3C2HF3O2/c1-20-6-4-19-17(20)11-21-5-3-18(13-21)14-22(7-8-23-15-18)10-16-2-9-24-12-16;3*3-2(4,5)1(6)7/h2,4,6,9,12H,3,5,7-8,10-11,13-15H2,1H3;3*(H,6,7)
InChIKeyPXCDUORBMGHZKZ-UHFFFAOYSA-N
XLogP4.11
TPSA145.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.57
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846787
11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155856750
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
2-(2-methoxyethyl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131647411
(5S)-10-[(5-methylfuran-2-yl)methyl]-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384880
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155847721
6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155856859
3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155838829
10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131649078
(5S)-10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472318
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
(5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472103

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(COCCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.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-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is PXCDUORBMGHZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.3C2HF3O2/c1-20-6-4-19-17(20)11-21-5-3-18(13-21)14-22(7-8-23-15-18)10-16-2-9-24-12-16;3*3-2(4,5)1(6)7/h2,4,6,9,12H,3,5,7-8,10-11,13-15H2,1H3;3*(H,6,7).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 688.57 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).