[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone

C22H22FN3O3S3 — CID 31110939

IUPAC[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
SMILESCc1nc(CSc2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2)cs1
InChIInChI=1S/C22H22FN3O3S3/c1-16-24-19(14-30-16)15-31-20-7-5-17(6-8-20)22(27)25-9-11-26(12-10-25)32(28,29)21-4-2-3-18(23)13-21/h2-8,13-14H,9-12,15H2,1H3
InChIKeyIINAXISYJRURPI-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.03
Rot. Bonds6

About [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone (PubChem CID 31110939) has the molecular formula C22H22FN3O3S3 and a molecular weight of 491.64 g/mol. Its IUPAC name is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
PubChem CID31110939
Molecular FormulaC22H22FN3O3S3
Molecular Weight491.64 g/mol
Exact Mass491.08
IUPAC Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
SMILESCc1nc(CSc2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2)cs1
InChIInChI=1S/C22H22FN3O3S3/c1-16-24-19(14-30-16)15-31-20-7-5-17(6-8-20)22(27)25-9-11-26(12-10-25)32(28,29)21-4-2-3-18(23)13-21/h2-8,13-14H,9-12,15H2,1H3
InChIKeyIINAXISYJRURPI-UHFFFAOYSA-N
XLogP4.03
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone with MolForge

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 24624238
[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 46551500
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
[4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 112808785
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
N-[4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 9369475
N-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxamide
CID 55520181
2-(4-chlorophenyl)sulfanyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18164606
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24981880
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 31561374
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 60598924

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
The IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone (CID 31110939) is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone is Cc1nc(CSc2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2)cs1.
What is the InChIKey of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
The InChIKey is IINAXISYJRURPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S3/c1-16-24-19(14-30-16)15-31-20-7-5-17(6-8-20)22(27)25-9-11-26(12-10-25)32(28,29)21-4-2-3-18(23)13-21/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone has a molecular weight of 491.64 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 31110939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).