4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole

C22H24FN3O3S2 — CID 53117991

IUPAC4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole
SMILESCCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H24FN3O3S2/c1-3-29-21-9-8-17(19-15-30-16(2)24-19)14-22(21)31(27,28)26-12-10-25(11-13-26)20-7-5-4-6-18(20)23/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyOKCCEKUNPKXWIE-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.17
Rot. Bonds6

About 4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole

4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole (PubChem CID 53117991) has the molecular formula C22H24FN3O3S2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole
PubChem CID53117991
Molecular FormulaC22H24FN3O3S2
Molecular Weight461.58 g/mol
Exact Mass461.12
IUPAC Name4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole
SMILESCCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H24FN3O3S2/c1-3-29-21-9-8-17(19-15-30-16(2)24-19)14-22(21)31(27,28)26-12-10-25(11-13-26)20-7-5-4-6-18(20)23/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyOKCCEKUNPKXWIE-UHFFFAOYSA-N
XLogP4.17
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-ethoxyphenyl]-2-methyl-1,3-thiazole
CID 53117960
4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-2-methyl-1,3-thiazole
CID 50844074
2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1,3-thiazole
CID 20974218
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-propan-2-ylphenyl]-2-methyl-1,3-thiazole
CID 53117882
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one
CID 53054083
5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-2-methyl-1,3-oxazole
CID 20959028
4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole
CID 20974298
ethyl 1-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 53117908
N-cyclopentyl-2-ethoxy-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 53117946
1-(6-ethoxynaphthalen-2-yl)sulfonyl-4-(2-fluorophenyl)piperazine
CID 1041679
2-ethoxy-5-(2-methyl-1,3-thiazol-4-yl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 53117968
4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
CID 20974210

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole (CID 53117991) is 4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole is CCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole?
The InChIKey is OKCCEKUNPKXWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S2/c1-3-29-21-9-8-17(19-15-30-16(2)24-19)14-22(21)31(27,28)26-12-10-25(11-13-26)20-7-5-4-6-18(20)23/h4-9,14-15H,3,10-13H2,1-2H3.
What are the key properties of 4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole?
4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole has a molecular weight of 461.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 53117991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).