3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C20H23F6N3O5S — CID 155855204

IUPAC3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC(n4ccnc4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3OS.2C2HF3O2/c1-13-2-3-15(21-13)9-18-6-4-16(11-18)8-14(10-20-16)19-7-5-17-12-19;2*3-2(4,5)1(6)7/h2-3,5,7,12,14H,4,6,8-11H2,1H3;2*(H,6,7)
InChIKeyVGTOQJLWCMWMHR-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.13
Rot. Bonds3

About 3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155855204) has the molecular formula C20H23F6N3O5S and a molecular weight of 531.48 g/mol. Its IUPAC name is 3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155855204
Molecular FormulaC20H23F6N3O5S
Molecular Weight531.48 g/mol
Exact Mass531.13
IUPAC Name3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC(n4ccnc4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3OS.2C2HF3O2/c1-13-2-3-15(21-13)9-18-6-4-16(11-18)8-14(10-20-16)19-7-5-17-12-19;2*3-2(4,5)1(6)7/h2-3,5,7,12,14H,4,6,8-11H2,1H3;2*(H,6,7)
InChIKeyVGTOQJLWCMWMHR-UHFFFAOYSA-N
XLogP4.13
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155855204) is 3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC(n4ccnc4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VGTOQJLWCMWMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.2C2HF3O2/c1-13-2-3-15(21-13)9-18-6-4-16(11-18)8-14(10-20-16)19-7-5-17-12-19;2*3-2(4,5)1(6)7/h2-3,5,7,12,14H,4,6,8-11H2,1H3;2*(H,6,7).
What are the key properties of 3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.48 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155855204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).