1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one

C23H26ClN3OS2 — CID 41086324

IUPAC1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
SMILESCc1ccc(SCCCC(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1
InChIInChI=1S/C23H26ClN3OS2/c1-16-5-8-18(9-6-16)29-15-3-4-20(28)26-11-13-27(14-12-26)23-25-21-17(2)7-10-19(24)22(21)30-23/h5-10H,3-4,11-15H2,1-2H3
InChIKeyRYSCXTZSJCUTIL-UHFFFAOYSA-N
MW460.07 g/mol
LogP5.79
Rot. Bonds6

About 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one

1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one (PubChem CID 41086324) has the molecular formula C23H26ClN3OS2 and a molecular weight of 460.07 g/mol. Its IUPAC name is 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
PubChem CID41086324
Molecular FormulaC23H26ClN3OS2
Molecular Weight460.07 g/mol
Exact Mass459.12
IUPAC Name1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
SMILESCc1ccc(SCCCC(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1
InChIInChI=1S/C23H26ClN3OS2/c1-16-5-8-18(9-6-16)29-15-3-4-20(28)26-11-13-27(14-12-26)23-25-21-17(2)7-10-19(24)22(21)30-23/h5-10H,3-4,11-15H2,1-2H3
InChIKeyRYSCXTZSJCUTIL-UHFFFAOYSA-N
XLogP5.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.07
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 41325523
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086318
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086316
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086317
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 41027596
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 7539873
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085989
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41074431
4-(4-chlorophenyl)sulfanyl-1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272490
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7540355
4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 16938698
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41027582

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The IUPAC name of 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one (CID 41086324) is 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The canonical SMILES for 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one is Cc1ccc(SCCCC(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1.
What is the InChIKey of 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The InChIKey is RYSCXTZSJCUTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS2/c1-16-5-8-18(9-6-16)29-15-3-4-20(28)26-11-13-27(14-12-26)23-25-21-17(2)7-10-19(24)22(21)30-23/h5-10H,3-4,11-15H2,1-2H3.
What are the key properties of 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one has a molecular weight of 460.07 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one is sourced from PubChem (CID 41086324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).