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

C23H27N3OS2 — CID 7539873

IUPAC1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCN(c3nc4c(C)cc(C)cc4s3)CC2)cc1
InChIInChI=1S/C23H27N3OS2/c1-16-4-6-19(7-5-16)28-13-8-21(27)25-9-11-26(12-10-25)23-24-22-18(3)14-17(2)15-20(22)29-23/h4-7,14-15H,8-13H2,1-3H3
InChIKeyCLUUCBGKAXOQCJ-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.05
Rot. Bonds5

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

1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 7539873) has the molecular formula C23H27N3OS2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID7539873
Molecular FormulaC23H27N3OS2
Molecular Weight425.62 g/mol
Exact Mass425.16
IUPAC Name1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCN(c3nc4c(C)cc(C)cc4s3)CC2)cc1
InChIInChI=1S/C23H27N3OS2/c1-16-4-6-19(7-5-16)28-13-8-21(27)25-9-11-26(12-10-25)23-24-22-18(3)14-17(2)15-20(22)29-23/h4-7,14-15H,8-13H2,1-3H3
InChIKeyCLUUCBGKAXOQCJ-UHFFFAOYSA-N
XLogP5.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 16938672
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086318
S-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949247
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 41027596
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086316
2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 41116552
1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086324
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41027582
1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7539840
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086317
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539819

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one (CID 7539873) is 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one is Cc1ccc(SCCC(=O)N2CCN(c3nc4c(C)cc(C)cc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is CLUUCBGKAXOQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS2/c1-16-4-6-19(7-5-16)28-13-8-21(27)25-9-11-26(12-10-25)23-24-22-18(3)14-17(2)15-20(22)29-23/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 425.62 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 7539873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).