2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C26H30FN5O2S — CID 3223626

IUPAC2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)CC2)cc1
InChIInChI=1S/C26H30FN5O2S/c1-34-23-8-6-22(7-9-23)30-14-16-31(17-15-30)25(33)18-29-10-12-32(13-11-29)26-28-24(19-35-26)20-2-4-21(27)5-3-20/h2-9,19H,10-18H2,1H3
InChIKeyDTABNUPKFGPCQC-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.43
Rot. Bonds6

About 2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 3223626) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID3223626
Molecular FormulaC26H30FN5O2S
Molecular Weight495.62 g/mol
Exact Mass495.21
IUPAC Name2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)CC2)cc1
InChIInChI=1S/C26H30FN5O2S/c1-34-23-8-6-22(7-9-23)30-14-16-31(17-15-30)25(33)18-29-10-12-32(13-11-29)26-28-24(19-35-26)20-2-4-21(27)5-3-20/h2-9,19H,10-18H2,1H3
InChIKeyDTABNUPKFGPCQC-UHFFFAOYSA-N
XLogP3.43
TPSA52.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 3223626) is 2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CN3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is DTABNUPKFGPCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c1-34-23-8-6-22(7-9-23)30-14-16-31(17-15-30)25(33)18-29-10-12-32(13-11-29)26-28-24(19-35-26)20-2-4-21(27)5-3-20/h2-9,19H,10-18H2,1H3.
What are the key properties of 2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 495.62 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3223626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).