7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

C21H28F3N3O4S — CID 155832162

IUPAC7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2Cc3cncn3C(COCC3CCOCC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2S.C2HF3O2/c1-15-2-3-19(25-15)11-21-9-17-8-20-14-22(17)18(10-21)13-24-12-16-4-6-23-7-5-16;3-2(4,5)1(6)7/h2-3,8,14,16,18H,4-7,9-13H2,1H3;(H,6,7)
InChIKeyIWWYSDVJAATEJX-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.89
Rot. Bonds6

About 7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155832162) has the molecular formula C21H28F3N3O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155832162
Molecular FormulaC21H28F3N3O4S
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2Cc3cncn3C(COCC3CCOCC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2S.C2HF3O2/c1-15-2-3-19(25-15)11-21-9-17-8-20-14-22(17)18(10-21)13-24-12-16-4-6-23-7-5-16;3-2(4,5)1(6)7/h2-3,8,14,16,18H,4-7,9-13H2,1H3;(H,6,7)
InChIKeyIWWYSDVJAATEJX-UHFFFAOYSA-N
XLogP3.89
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155832162) is 7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2Cc3cncn3C(COCC3CCOCC3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is IWWYSDVJAATEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.C2HF3O2/c1-15-2-3-19(25-15)11-21-9-17-8-20-14-22(17)18(10-21)13-24-12-16-4-6-23-7-5-16;3-2(4,5)1(6)7/h2-3,8,14,16,18H,4-7,9-13H2,1H3;(H,6,7).
What are the key properties of 7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 475.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methylthiophen-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).