4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole

C21H22FN3O3S2 — CID 25191881

IUPAC4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1
InChIInChI=1S/C21H22FN3O3S2/c1-28-18-6-8-19(9-7-18)30(26,27)25-12-10-24(11-13-25)14-21-23-20(15-29-21)16-2-4-17(22)5-3-16/h2-9,15H,10-14H2,1H3
InChIKeyIADAPNHKYILXAB-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.46
Rot. Bonds6

About 4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole

4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 25191881) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
PubChem CID25191881
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1
InChIInChI=1S/C21H22FN3O3S2/c1-28-18-6-8-19(9-7-18)30(26,27)25-12-10-24(11-13-25)14-21-23-20(15-29-21)16-2-4-17(22)5-3-16/h2-9,15H,10-14H2,1H3
InChIKeyIADAPNHKYILXAB-UHFFFAOYSA-N
XLogP3.46
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463647
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463718
2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463697
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463674
2-[[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463699
2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463638
4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 135092286
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463720
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 30463531
2-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463732
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 30463446
1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 60603912

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (CID 25191881) is 4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is COc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is IADAPNHKYILXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-28-18-6-8-19(9-7-18)30(26,27)25-12-10-24(11-13-25)14-21-23-20(15-29-21)16-2-4-17(22)5-3-16/h2-9,15H,10-14H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 447.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 25191881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).