8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

C18H20F3N5O2S — CID 171692596

IUPAC8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1CN1CCN(c2nccn3ccnc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5S.C2HF3O2/c1-13-2-11-22-14(13)12-19-7-9-21(10-8-19)16-15-17-3-5-20(15)6-4-18-16;3-2(4,5)1(6)7/h2-6,11H,7-10,12H2,1H3;(H,6,7)
InChIKeyGVLCGKJFECETSZ-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.05
Rot. Bonds3

About 8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 171692596) has the molecular formula C18H20F3N5O2S and a molecular weight of 427.45 g/mol. Its IUPAC name is 8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID171692596
Molecular FormulaC18H20F3N5O2S
Molecular Weight427.45 g/mol
Exact Mass427.13
IUPAC Name8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1CN1CCN(c2nccn3ccnc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5S.C2HF3O2/c1-13-2-11-22-14(13)12-19-7-9-21(10-8-19)16-15-17-3-5-20(15)6-4-18-16;3-2(4,5)1(6)7/h2-6,11H,7-10,12H2,1H3;(H,6,7)
InChIKeyGVLCGKJFECETSZ-UHFFFAOYSA-N
XLogP3.05
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 171692596) is 8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is Cc1ccsc1CN1CCN(c2nccn3ccnc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is GVLCGKJFECETSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S.C2HF3O2/c1-13-2-11-22-14(13)12-19-7-9-21(10-8-19)16-15-17-3-5-20(15)6-4-18-16;3-2(4,5)1(6)7/h2-6,11H,7-10,12H2,1H3;(H,6,7).
What are the key properties of 8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 427.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).