[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C40H41FN6O6S4 — CID 145404850

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H20FN3O3S2.C20H21N3O3S2/c1-2-29(26,27)18-6-4-3-5-15(18)19(25)23-9-11-24(12-10-23)20-22-16-8-7-14(21)13-17(16)28-20;1-2-28(25,26)18-10-6-3-7-15(18)19(24)22-11-13-23(14-12-22)20-21-16-8-4-5-9-17(16)27-20/h3-8,13H,2,9-12H2,1H3;3-10H,2,11-14H2,1H3
InChIKeyULIWFFXSVLELTQ-UHFFFAOYSA-N
MW849.07 g/mol
LogP6.24
Rot. Bonds8

About [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 145404850) has the molecular formula C40H41FN6O6S4 and a molecular weight of 849.07 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID145404850
Molecular FormulaC40H41FN6O6S4
Molecular Weight849.07 g/mol
Exact Mass848.20
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H20FN3O3S2.C20H21N3O3S2/c1-2-29(26,27)18-6-4-3-5-15(18)19(25)23-9-11-24(12-10-23)20-22-16-8-7-14(21)13-17(16)28-20;1-2-28(25,26)18-10-6-3-7-15(18)19(24)22-11-13-23(14-12-22)20-21-16-8-4-5-9-17(16)27-20/h3-8,13H,2,9-12H2,1H3;3-10H,2,11-14H2,1H3
InChIKeyULIWFFXSVLELTQ-UHFFFAOYSA-N
XLogP6.24
TPSA141.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.07
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 145404850) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is ULIWFFXSVLELTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2.C20H21N3O3S2/c1-2-29(26,27)18-6-4-3-5-15(18)19(25)23-9-11-24(12-10-23)20-22-16-8-7-14(21)13-17(16)28-20;1-2-28(25,26)18-10-6-3-7-15(18)19(24)22-11-13-23(14-12-22)20-21-16-8-4-5-9-17(16)27-20/h3-8,13H,2,9-12H2,1H3;3-10H,2,11-14H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 849.07 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone;(2-ethylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 145404850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).