(2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone

C23H22FN3O3S — CID 78892405

IUPAC(2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(C(=O)c2csc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H22FN3O3S/c1-2-30-20-6-4-3-5-18(20)22(28)26-11-13-27(14-12-26)23(29)19-15-31-21(25-19)16-7-9-17(24)10-8-16/h3-10,15H,2,11-14H2,1H3
InChIKeyHEJMAGNUTMVDRX-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.95
Rot. Bonds5

About (2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone

(2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone (PubChem CID 78892405) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
PubChem CID78892405
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name(2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(C(=O)c2csc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H22FN3O3S/c1-2-30-20-6-4-3-5-18(20)22(28)26-11-13-27(14-12-26)23(29)19-15-31-21(25-19)16-7-9-17(24)10-8-16/h3-10,15H,2,11-14H2,1H3
InChIKeyHEJMAGNUTMVDRX-UHFFFAOYSA-N
XLogP3.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 25355761
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 17480273
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 25356068
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434177
1-[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55615545
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 26766188
[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55618001
(4-aminopiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119373031
[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 121059808
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 112836686
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55629311

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone (CID 78892405) is (2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCN(C(=O)c2csc(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of (2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone?
The InChIKey is HEJMAGNUTMVDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-2-30-20-6-4-3-5-18(20)22(28)26-11-13-27(14-12-26)23(29)19-15-31-21(25-19)16-7-9-17(24)10-8-16/h3-10,15H,2,11-14H2,1H3.
What are the key properties of (2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone?
(2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone has a molecular weight of 439.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 78892405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).