2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone

C21H21FN4OS — CID 53172785

IUPAC2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCc1csc(-c2ccc(N3CCN(C(=O)Cc4cccc(F)c4)CC3)nc2)n1
InChIInChI=1S/C21H21FN4OS/c1-15-14-28-21(24-15)17-5-6-19(23-13-17)25-7-9-26(10-8-25)20(27)12-16-3-2-4-18(22)11-16/h2-6,11,13-14H,7-10,12H2,1H3
InChIKeyCQUGSDISXTZXEG-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.54
Rot. Bonds4

About 2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 53172785) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID53172785
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCc1csc(-c2ccc(N3CCN(C(=O)Cc4cccc(F)c4)CC3)nc2)n1
InChIInChI=1S/C21H21FN4OS/c1-15-14-28-21(24-15)17-5-6-19(23-13-17)25-7-9-26(10-8-25)20(27)12-16-3-2-4-18(22)11-16/h2-6,11,13-14H,7-10,12H2,1H3
InChIKeyCQUGSDISXTZXEG-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 53172785) is 2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone is Cc1csc(-c2ccc(N3CCN(C(=O)Cc4cccc(F)c4)CC3)nc2)n1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is CQUGSDISXTZXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-15-14-28-21(24-15)17-5-6-19(23-13-17)25-7-9-26(10-8-25)20(27)12-16-3-2-4-18(22)11-16/h2-6,11,13-14H,7-10,12H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53172785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).