2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)

C18H20F6N4O4S — CID 154886466

IUPAC2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CCN2CCN(c3cnccn3)CC2)c1
InChIInChI=1S/C14H18N4S.2C2HF3O2/c1-2-13(19-11-1)3-6-17-7-9-18(10-8-17)14-12-15-4-5-16-14;2*3-2(4,5)1(6)7/h1-2,4-5,11-12H,3,6-10H2;2*(H,6,7)
InChIKeyPFCJOWYERJSCTN-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.17
Rot. Bonds4

About 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)

2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886466) has the molecular formula C18H20F6N4O4S and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886466
Molecular FormulaC18H20F6N4O4S
Molecular Weight502.44 g/mol
Exact Mass502.11
IUPAC Name2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CCN2CCN(c3cnccn3)CC2)c1
InChIInChI=1S/C14H18N4S.2C2HF3O2/c1-2-13(19-11-1)3-6-17-7-9-18(10-8-17)14-12-15-4-5-16-14;2*3-2(4,5)1(6)7/h1-2,4-5,11-12H,3,6-10H2;2*(H,6,7)
InChIKeyPFCJOWYERJSCTN-UHFFFAOYSA-N
XLogP3.17
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)
CID 171687033
2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171321346
2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 35011271
11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155841525
1-(3-fluoro-2-pyridinyl)-4-(2-thiophen-2-ylethyl)piperazine
CID 136513547
2-(1-pyrazin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879709
2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid
CID 174472366
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 32646532
N-[(3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl)methyl]-3-thiophen-2-ylpropanamide
CID 110123769
1-pyrazin-2-yl-N,N-bis(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 47024935
5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyridin-2-amine
CID 63776250
(1-methylpyrazol-4-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
CID 56819060

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 154886466) is 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CCN2CCN(c3cnccn3)CC2)c1.
What is the InChIKey of 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PFCJOWYERJSCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S.2C2HF3O2/c1-2-13(19-11-1)3-6-17-7-9-18(10-8-17)14-12-15-4-5-16-14;2*3-2(4,5)1(6)7/h1-2,4-5,11-12H,3,6-10H2;2*(H,6,7).
What are the key properties of 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).