1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

C23H27N3O3S2 — CID 41116654

IUPAC1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-16-4-8-19(9-5-16)31(28,29)15-10-20(27)25-11-13-26(14-12-25)23-24-21-17(2)6-7-18(3)22(21)30-23/h4-9H,10-15H2,1-3H3
InChIKeyCLMXEMAIIBOEHM-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.73
Rot. Bonds5

About 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 41116654) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID41116654
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-16-4-8-19(9-5-16)31(28,29)15-10-20(27)25-11-13-26(14-12-25)23-24-21-17(2)6-7-18(3)22(21)30-23/h4-9H,10-15H2,1-3H3
InChIKeyCLMXEMAIIBOEHM-UHFFFAOYSA-N
XLogP3.73
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 41116653
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 42524635
4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41320110
3-(4-methylphenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115798
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597390
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one
CID 41116042
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4280734
3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843264
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
CID 41273628
3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 18580623

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (CID 41116654) is 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1.
What is the InChIKey of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is CLMXEMAIIBOEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-16-4-8-19(9-5-16)31(28,29)15-10-20(27)25-11-13-26(14-12-25)23-24-21-17(2)6-7-18(3)22(21)30-23/h4-9H,10-15H2,1-3H3.
What are the key properties of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 457.62 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 41116654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).