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

C21H22FN3O3S2 — CID 30463718

IUPAC2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2csc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C21H22FN3O3S2/c1-28-18-4-2-3-16(13-18)20-15-29-21(23-20)14-24-9-11-25(12-10-24)30(26,27)19-7-5-17(22)6-8-19/h2-8,13,15H,9-12,14H2,1H3
InChIKeyWSWUQPOFYWZJRM-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.46
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 30463718) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
PubChem CID30463718
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2csc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C21H22FN3O3S2/c1-28-18-4-2-3-16(13-18)20-15-29-21(23-20)14-24-9-11-25(12-10-24)30(26,27)19-7-5-17(22)6-8-19/h2-8,13,15H,9-12,14H2,1H3
InChIKeyWSWUQPOFYWZJRM-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-(3-methoxyphenyl)-1,3-thiazole
CID 30463720
4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 25191881
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-(4-methoxyphenyl)-1,3-thiazole
CID 30463647
2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463697
4-(3-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84570157
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
N-ethyl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30868820
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 30463446
2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463638
2-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(furan-2-yl)-1,3-thiazole
CID 30463798

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole (CID 30463718) is 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2csc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole?
The InChIKey is WSWUQPOFYWZJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-28-18-4-2-3-16(13-18)20-15-29-21(23-20)14-24-9-11-25(12-10-24)30(26,27)19-7-5-17(22)6-8-19/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole?
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-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 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 30463718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).