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

C21H22FN3O3S2 — CID 25154428

IUPAC4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4cccc(F)c4)cs3)CC2)cc1
InChIInChI=1S/C21H22FN3O3S2/c1-28-19-5-7-20(8-6-19)30(26,27)25-11-9-24(10-12-25)21-23-18(15-29-21)14-16-3-2-4-17(22)13-16/h2-8,13,15H,9-12,14H2,1H3
InChIKeyVLYOSYSQFLQINY-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.39
Rot. Bonds6

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

4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 25154428) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
PubChem CID25154428
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4cccc(F)c4)cs3)CC2)cc1
InChIInChI=1S/C21H22FN3O3S2/c1-28-19-5-7-20(8-6-19)30(26,27)25-11-9-24(10-12-25)21-23-18(15-29-21)14-16-3-2-4-17(22)13-16/h2-8,13,15H,9-12,14H2,1H3
InChIKeyVLYOSYSQFLQINY-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 4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (CID 25154428) is 4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is COc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4cccc(F)c4)cs3)CC2)cc1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The InChIKey is VLYOSYSQFLQINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-28-19-5-7-20(8-6-19)30(26,27)25-11-9-24(10-12-25)21-23-18(15-29-21)14-16-3-2-4-17(22)13-16/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-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 4-[(3-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 25154428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).