[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone

C20H19FN4O2S — CID 66796645

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(-c2ccc(F)cc2)n1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C20H19FN4O2S/c21-15-5-3-14(4-6-15)19-24-18(13-28-19)20(26)25-9-8-23-10-16(25)12-27-17-2-1-7-22-11-17/h1-7,11,13,16,23H,8-10,12H2
InChIKeyBMVFTRAVVIYLJD-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.84
Rot. Bonds5

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone (PubChem CID 66796645) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone
PubChem CID66796645
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(-c2ccc(F)cc2)n1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C20H19FN4O2S/c21-15-5-3-14(4-6-15)19-24-18(13-28-19)20(26)25-9-8-23-10-16(25)12-27-17-2-1-7-22-11-17/h1-7,11,13,16,23H,8-10,12H2
InChIKeyBMVFTRAVVIYLJD-UHFFFAOYSA-N
XLogP2.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone (CID 66796645) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone is O=C(c1csc(-c2ccc(F)cc2)n1)N1CCNCC1COc1cccnc1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
The InChIKey is BMVFTRAVVIYLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-15-5-3-14(4-6-15)19-24-18(13-28-19)20(26)25-9-8-23-10-16(25)12-27-17-2-1-7-22-11-17/h1-7,11,13,16,23H,8-10,12H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone has a molecular weight of 398.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 66796645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).