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

C22H22FN3O4S2 — CID 30474573

IUPAC2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4cccc(F)c4)n3)CC2)cc1
InChIInChI=1S/C22H22FN3O4S2/c1-30-19-5-7-20(8-6-19)32(28,29)26-11-9-25(10-12-26)21(27)14-18-15-31-22(24-18)16-3-2-4-17(23)13-16/h2-8,13,15H,9-12,14H2,1H3
InChIKeyVWAHUFIYSANEOI-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.03
Rot. Bonds6

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

2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 30474573) has the molecular formula C22H22FN3O4S2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID30474573
Molecular FormulaC22H22FN3O4S2
Molecular Weight475.57 g/mol
Exact Mass475.10
IUPAC Name2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4cccc(F)c4)n3)CC2)cc1
InChIInChI=1S/C22H22FN3O4S2/c1-30-19-5-7-20(8-6-19)32(28,29)26-11-9-25(10-12-26)21(27)14-18-15-31-22(24-18)16-3-2-4-17(23)13-16/h2-8,13,15H,9-12,14H2,1H3
InChIKeyVWAHUFIYSANEOI-UHFFFAOYSA-N
XLogP3.03
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 55386843
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 30837593
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 31794244
1-(4-aminopiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119372925
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
4-[[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31112463
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 120656620
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
2-(2-chloro-6-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2565147
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 31794170
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 112817620
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55822311

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone (CID 30474573) is 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4cccc(F)c4)n3)CC2)cc1.
What is the InChIKey of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is VWAHUFIYSANEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S2/c1-30-19-5-7-20(8-6-19)32(28,29)26-11-9-25(10-12-26)21(27)14-18-15-31-22(24-18)16-3-2-4-17(23)13-16/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 475.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 30474573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).