3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H24F3N3O3S — CID 155829825

IUPAC3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC3(CC(n4ccnc4)CO3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3OS.C2HF3O2/c1-14-3-4-16(22-14)10-19-7-2-5-17(12-19)9-15(11-21-17)20-8-6-18-13-20;3-2(4,5)1(6)7/h3-4,6,8,13,15H,2,5,7,9-12H2,1H3;(H,6,7)
InChIKeyIYNNATATBKISEB-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.88
Rot. Bonds3

About 3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155829825) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155829825
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC3(CC(n4ccnc4)CO3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3OS.C2HF3O2/c1-14-3-4-16(22-14)10-19-7-2-5-17(12-19)9-15(11-21-17)20-8-6-18-13-20;3-2(4,5)1(6)7/h3-4,6,8,13,15H,2,5,7,9-12H2,1H3;(H,6,7)
InChIKeyIYNNATATBKISEB-UHFFFAOYSA-N
XLogP3.88
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.88
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-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155829825) is 3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCCC3(CC(n4ccnc4)CO3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is IYNNATATBKISEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.C2HF3O2/c1-14-3-4-16(22-14)10-19-7-2-5-17(12-19)9-15(11-21-17)20-8-6-18-13-20;3-2(4,5)1(6)7/h3-4,6,8,13,15H,2,5,7,9-12H2,1H3;(H,6,7).
What are the key properties of 3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 431.48 g/mol, XLogP of 3.88, 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-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).