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

C23H27N3O4S2 — CID 41273630

IUPAC1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
SMILESCOc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1
InChIInChI=1S/C23H27N3O4S2/c1-17-5-8-19(9-6-17)32(28,29)15-3-4-22(27)25-11-13-26(14-12-25)23-24-20-10-7-18(30-2)16-21(20)31-23/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyAQMMMDGFDZRQMR-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.52
Rot. Bonds7

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

1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one (PubChem CID 41273630) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one.

Molecular Properties

Compound Name1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
PubChem CID41273630
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
SMILESCOc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1
InChIInChI=1S/C23H27N3O4S2/c1-17-5-8-19(9-6-17)32(28,29)15-3-4-22(27)25-11-13-26(14-12-25)23-24-20-10-7-18(30-2)16-21(20)31-23/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyAQMMMDGFDZRQMR-UHFFFAOYSA-N
XLogP3.52
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one with MolForge

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Related Compounds

3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843240
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
CID 41273628
2-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 26843241
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methoxyphenyl)sulfonylbutan-1-one
CID 41274024
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
2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982136
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 43982161
2-(2-chlorophenyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982902
4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 18585773

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one?
The IUPAC name of 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one (CID 41273630) is 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one.
What is the SMILES notation for 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one?
The canonical SMILES for 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one is COc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1.
What is the InChIKey of 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one?
The InChIKey is AQMMMDGFDZRQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-17-5-8-19(9-6-17)32(28,29)15-3-4-22(27)25-11-13-26(14-12-25)23-24-20-10-7-18(30-2)16-21(20)31-23/h5-10,16H,3-4,11-15H2,1-2H3.
What are the key properties of 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one?
1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one has a molecular weight of 473.62 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one is sourced from PubChem (CID 41273630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).