3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C20H26F3N3O4S — CID 155845745

IUPAC3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOCC3(CC(Cn4ccnc4)CO3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2S.C2HF3O2/c1-15-2-3-17(24-15)10-20-6-7-22-13-18(12-20)8-16(11-23-18)9-21-5-4-19-14-21;3-2(4,5)1(6)7/h2-5,14,16H,6-13H2,1H3;(H,6,7)
InChIKeyRXYKUAJAEIPCKX-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.19
Rot. Bonds4

About 3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155845745) has the molecular formula C20H26F3N3O4S and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155845745
Molecular FormulaC20H26F3N3O4S
Molecular Weight461.51 g/mol
Exact Mass461.16
IUPAC Name3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOCC3(CC(Cn4ccnc4)CO3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2S.C2HF3O2/c1-15-2-3-17(24-15)10-20-6-7-22-13-18(12-20)8-16(11-23-18)9-21-5-4-19-14-21;3-2(4,5)1(6)7/h2-5,14,16H,6-13H2,1H3;(H,6,7)
InChIKeyRXYKUAJAEIPCKX-UHFFFAOYSA-N
XLogP3.19
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155845745) is 3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCOCC3(CC(Cn4ccnc4)CO3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is RXYKUAJAEIPCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.C2HF3O2/c1-15-2-3-17(24-15)10-20-6-7-22-13-18(12-20)8-16(11-23-18)9-21-5-4-19-14-21;3-2(4,5)1(6)7/h2-5,14,16H,6-13H2,1H3;(H,6,7).
What are the key properties of 3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 461.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).