1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine

C22H24FN5S — CID 123778023

IUPAC1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine
SMILESFC1=C=CC=C(C(CN2CCN(c3cnccn3)CC2)NCc2cccs2)C=C1
InChIInChI=1S/C22H24FN5S/c23-19-4-1-3-18(6-7-19)21(26-15-20-5-2-14-29-20)17-27-10-12-28(13-11-27)22-16-24-8-9-25-22/h1-3,5-9,14,16,21,26H,10-13,15,17H2
InChIKeySHCBSLFEKWRJMM-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.32
Rot. Bonds7

About 1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine

1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 123778023) has the molecular formula C22H24FN5S and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID123778023
Molecular FormulaC22H24FN5S
Molecular Weight409.53 g/mol
Exact Mass409.17
IUPAC Name1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine
SMILESFC1=C=CC=C(C(CN2CCN(c3cnccn3)CC2)NCc2cccs2)C=C1
InChIInChI=1S/C22H24FN5S/c23-19-4-1-3-18(6-7-19)21(26-15-20-5-2-14-29-20)17-27-10-12-28(13-11-27)22-16-24-8-9-25-22/h1-3,5-9,14,16,21,26H,10-13,15,17H2
InChIKeySHCBSLFEKWRJMM-UHFFFAOYSA-N
XLogP3.32
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine (CID 123778023) is 1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine is FC1=C=CC=C(C(CN2CCN(c3cnccn3)CC2)NCc2cccs2)C=C1.
What is the InChIKey of 1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is SHCBSLFEKWRJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5S/c23-19-4-1-3-18(6-7-19)21(26-15-20-5-2-14-29-20)17-27-10-12-28(13-11-27)22-16-24-8-9-25-22/h1-3,5-9,14,16,21,26H,10-13,15,17H2.
What are the key properties of 1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine?
1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine has a molecular weight of 409.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 123778023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).