1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one

C24H29N3O3S2 — CID 41273628

IUPAC1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
SMILESCCc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1
InChIInChI=1S/C24H29N3O3S2/c1-3-19-8-11-21-22(17-19)31-24(25-21)27-14-12-26(13-15-27)23(28)5-4-16-32(29,30)20-9-6-18(2)7-10-20/h6-11,17H,3-5,12-16H2,1-2H3
InChIKeyPNGREFIMGORRDJ-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.07
Rot. Bonds7

About 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one

1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one (PubChem CID 41273628) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one.

Molecular Properties

Compound Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
PubChem CID41273628
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
SMILESCCc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1
InChIInChI=1S/C24H29N3O3S2/c1-3-19-8-11-21-22(17-19)31-24(25-21)27-14-12-26(13-15-27)23(28)5-4-16-32(29,30)20-9-6-18(2)7-10-20/h6-11,17H,3-5,12-16H2,1-2H3
InChIKeyPNGREFIMGORRDJ-UHFFFAOYSA-N
XLogP4.07
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
CID 41273630
3-(4-methylphenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115798
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274586
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389
(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538954
1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one
CID 108811548
4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115037
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115492
3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843240
6-ethyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 108781505
(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
CID 108756307

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one?
The IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one (CID 41273628) is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one.
What is the SMILES notation for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one?
The canonical SMILES for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one is CCc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1.
What is the InChIKey of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one?
The InChIKey is PNGREFIMGORRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-3-19-8-11-21-22(17-19)31-24(25-21)27-14-12-26(13-15-27)23(28)5-4-16-32(29,30)20-9-6-18(2)7-10-20/h6-11,17H,3-5,12-16H2,1-2H3.
What are the key properties of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one?
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one has a molecular weight of 471.65 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one is sourced from PubChem (CID 41273628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).