5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole

C22H25N3O4S3 — CID 1299228

IUPAC5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O4S3/c1-17-8-10-19(11-9-17)32(28,29)20-21(30-22(23-20)31(2,26)27)25-14-12-24(13-15-25)16-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3
InChIKeyCSHVBIWHZPWGRW-UHFFFAOYSA-N
MW491.66 g/mol
LogP3.01
Rot. Bonds6

About 5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole

5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole (PubChem CID 1299228) has the molecular formula C22H25N3O4S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
PubChem CID1299228
Molecular FormulaC22H25N3O4S3
Molecular Weight491.66 g/mol
Exact Mass491.10
IUPAC Name5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O4S3/c1-17-8-10-19(11-9-17)32(28,29)20-21(30-22(23-20)31(2,26)27)25-14-12-24(13-15-25)16-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3
InChIKeyCSHVBIWHZPWGRW-UHFFFAOYSA-N
XLogP3.01
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole (CID 1299228) is 5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole is Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
The InChIKey is CSHVBIWHZPWGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S3/c1-17-8-10-19(11-9-17)32(28,29)20-21(30-22(23-20)31(2,26)27)25-14-12-24(13-15-25)16-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole has a molecular weight of 491.66 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 1299228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).