3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H22F3N3O3S — CID 155829565

IUPAC3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCCC3(CC(n4ccnc4)CO3)C2)c1
InChIInChI=1S/C16H21N3OS.C2HF3O2/c1-3-15(21-8-1)10-18-6-2-4-16(12-18)9-14(11-20-16)19-7-5-17-13-19;3-2(4,5)1(6)7/h1,3,5,7-8,13-14H,2,4,6,9-12H2;(H,6,7)
InChIKeyJMDJBAFDKZMDET-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.57
Rot. Bonds3

About 3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155829565) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155829565
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCCC3(CC(n4ccnc4)CO3)C2)c1
InChIInChI=1S/C16H21N3OS.C2HF3O2/c1-3-15(21-8-1)10-18-6-2-4-16(12-18)9-14(11-20-16)19-7-5-17-13-19;3-2(4,5)1(6)7/h1,3,5,7-8,13-14H,2,4,6,9-12H2;(H,6,7)
InChIKeyJMDJBAFDKZMDET-UHFFFAOYSA-N
XLogP3.57
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155829565) is 3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CCCC3(CC(n4ccnc4)CO3)C2)c1.
What is the InChIKey of 3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is JMDJBAFDKZMDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.C2HF3O2/c1-3-15(21-8-1)10-18-6-2-4-16(12-18)9-14(11-20-16)19-7-5-17-13-19;3-2(4,5)1(6)7/h1,3,5,7-8,13-14H,2,4,6,9-12H2;(H,6,7).
What are the key properties of 3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 417.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).