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

C17H23N3O4S3 — CID 20888672

IUPAC5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
SMILESCCN1CCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H23N3O4S3/c1-4-19-9-11-20(12-10-19)16-15(18-17(25-16)26(3,21)22)27(23,24)14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3
InChIKeyOKJJGGDSIBTAOB-UHFFFAOYSA-N
MW429.59 g/mol
LogP1.83
Rot. Bonds5

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

5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole (PubChem CID 20888672) has the molecular formula C17H23N3O4S3 and a molecular weight of 429.59 g/mol. Its IUPAC name is 5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
PubChem CID20888672
Molecular FormulaC17H23N3O4S3
Molecular Weight429.59 g/mol
Exact Mass429.09
IUPAC Name5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
SMILESCCN1CCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H23N3O4S3/c1-4-19-9-11-20(12-10-19)16-15(18-17(25-16)26(3,21)22)27(23,24)14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3
InChIKeyOKJJGGDSIBTAOB-UHFFFAOYSA-N
XLogP1.83
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
The IUPAC name of 5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole (CID 20888672) is 5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole is CCN1CCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
The InChIKey is OKJJGGDSIBTAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S3/c1-4-19-9-11-20(12-10-19)16-15(18-17(25-16)26(3,21)22)27(23,24)14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole has a molecular weight of 429.59 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 20888672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).