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

C21H22FN3O3S2 — CID 59438288

IUPAC2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole
SMILESCOc1cccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C21H22FN3O3S2/c1-28-19-4-2-3-16(14-19)13-18-15-29-21(23-18)24-9-11-25(12-10-24)30(26,27)20-7-5-17(22)6-8-20/h2-8,14-15H,9-13H2,1H3
InChIKeyZXAWPCCMXXILQJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.39
Rot. Bonds6

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

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole (PubChem CID 59438288) 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]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole
PubChem CID59438288
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole
SMILESCOc1cccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C21H22FN3O3S2/c1-28-19-4-2-3-16(14-19)13-18-15-29-21(23-18)24-9-11-25(12-10-24)30(26,27)20-7-5-17(22)6-8-20/h2-8,14-15H,9-13H2,1H3
InChIKeyZXAWPCCMXXILQJ-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole (CID 59438288) is 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole is COc1cccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole?
The InChIKey is ZXAWPCCMXXILQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-28-19-4-2-3-16(14-19)13-18-15-29-21(23-18)24-9-11-25(12-10-24)30(26,27)20-7-5-17(22)6-8-20/h2-8,14-15H,9-13H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole?
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole has a molecular weight of 447.56 g/mol, XLogP of 3.39, 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]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 59438288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).