8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O5S — CID 118745988

IUPAC8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CCN(Cc4nccn4C)CC3)C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.2C2HF3O2/c1-14-20-15(13-25-14)11-23-9-5-18(17(23)24)3-7-22(8-4-18)12-16-19-6-10-21(16)2;2*3-2(4,5)1(6)7/h6,10,13H,3-5,7-9,11-12H2,1-2H3;2*(H,6,7)
InChIKeyMGIOPRSGITUNMI-UHFFFAOYSA-N
MW587.54 g/mol
LogP3.47
Rot. Bonds4

About 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745988) has the molecular formula C22H27F6N5O5S and a molecular weight of 587.54 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745988
Molecular FormulaC22H27F6N5O5S
Molecular Weight587.54 g/mol
Exact Mass587.16
IUPAC Name8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CCN(Cc4nccn4C)CC3)C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.2C2HF3O2/c1-14-20-15(13-25-14)11-23-9-5-18(17(23)24)3-7-22(8-4-18)12-16-19-6-10-21(16)2;2*3-2(4,5)1(6)7/h6,10,13H,3-5,7-9,11-12H2,1-2H3;2*(H,6,7)
InChIKeyMGIOPRSGITUNMI-UHFFFAOYSA-N
XLogP3.47
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 118745988) is 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(CCN(Cc4nccn4C)CC3)C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MGIOPRSGITUNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.2C2HF3O2/c1-14-20-15(13-25-14)11-23-9-5-18(17(23)24)3-7-22(8-4-18)12-16-19-6-10-21(16)2;2*3-2(4,5)1(6)7/h6,10,13H,3-5,7-9,11-12H2,1-2H3;2*(H,6,7).
What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.54 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).