2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole

C42H44F2N6O5S4 — CID 68729592

IUPAC2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2csc(N3CCN(S(=O)(=O)c4cc(F)ccc4C)CC3)n2)c1.Cc1cccc(-c2csc(N3CCN(S(=O)(=O)c4cc(F)ccc4C)CC3)n2)c1
InChIInChI=1S/C21H22FN3O3S2.C21H22FN3O2S2/c1-15-6-7-17(22)13-20(15)30(26,27)25-10-8-24(9-11-25)21-23-19(14-29-21)16-4-3-5-18(12-16)28-2;1-15-4-3-5-17(12-15)19-14-28-21(23-19)24-8-10-25(11-9-24)29(26,27)20-13-18(22)7-6-16(20)2/h3-7,12-14H,8-11H2,1-2H3;3-7,12-14H,8-11H2,1-2H3
InChIKeyYLJWSKZWHSIGON-UHFFFAOYSA-N
MW879.12 g/mol
LogP7.85
Rot. Bonds9

About 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole

2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole (PubChem CID 68729592) has the molecular formula C42H44F2N6O5S4 and a molecular weight of 879.12 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole
PubChem CID68729592
Molecular FormulaC42H44F2N6O5S4
Molecular Weight879.12 g/mol
Exact Mass878.22
IUPAC Name2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2csc(N3CCN(S(=O)(=O)c4cc(F)ccc4C)CC3)n2)c1.Cc1cccc(-c2csc(N3CCN(S(=O)(=O)c4cc(F)ccc4C)CC3)n2)c1
InChIInChI=1S/C21H22FN3O3S2.C21H22FN3O2S2/c1-15-6-7-17(22)13-20(15)30(26,27)25-10-8-24(9-11-25)21-23-19(14-29-21)16-4-3-5-18(12-16)28-2;1-15-4-3-5-17(12-15)19-14-28-21(23-19)24-8-10-25(11-9-24)29(26,27)20-13-18(22)7-6-16(20)2/h3-7,12-14H,8-11H2,1-2H3;3-7,12-14H,8-11H2,1-2H3
InChIKeyYLJWSKZWHSIGON-UHFFFAOYSA-N
XLogP7.85
TPSA116.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole (CID 68729592) is 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole is COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4cc(F)ccc4C)CC3)n2)c1.Cc1cccc(-c2csc(N3CCN(S(=O)(=O)c4cc(F)ccc4C)CC3)n2)c1.
What is the InChIKey of 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole?
The InChIKey is YLJWSKZWHSIGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2.C21H22FN3O2S2/c1-15-6-7-17(22)13-20(15)30(26,27)25-10-8-24(9-11-25)21-23-19(14-29-21)16-4-3-5-18(12-16)28-2;1-15-4-3-5-17(12-15)19-14-28-21(23-19)24-8-10-25(11-9-24)29(26,27)20-13-18(22)7-6-16(20)2/h3-7,12-14H,8-11H2,1-2H3;3-7,12-14H,8-11H2,1-2H3.
What are the key properties of 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole?
2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole has a molecular weight of 879.12 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 68729592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).