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

C22H24ClN3OS2 — CID 41086318

IUPAC1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
SMILESCc1ccc(SCCCC(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1
InChIInChI=1S/C22H24ClN3OS2/c1-16-7-9-17(10-8-16)28-15-3-6-20(27)25-11-13-26(14-12-25)22-24-21-18(23)4-2-5-19(21)29-22/h2,4-5,7-10H,3,6,11-15H2,1H3
InChIKeyWEDIMENOKBTXMD-UHFFFAOYSA-N
MW446.04 g/mol
LogP5.48
Rot. Bonds6

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

1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one (PubChem CID 41086318) has the molecular formula C22H24ClN3OS2 and a molecular weight of 446.04 g/mol. Its IUPAC name is 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
PubChem CID41086318
Molecular FormulaC22H24ClN3OS2
Molecular Weight446.04 g/mol
Exact Mass445.10
IUPAC Name1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
SMILESCc1ccc(SCCCC(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1
InChIInChI=1S/C22H24ClN3OS2/c1-16-7-9-17(10-8-16)28-15-3-6-20(27)25-11-13-26(14-12-25)22-24-21-18(23)4-2-5-19(21)29-22/h2,4-5,7-10H,3,6,11-15H2,1H3
InChIKeyWEDIMENOKBTXMD-UHFFFAOYSA-N
XLogP5.48
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.04
LogP ≤ 55.48
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-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085989
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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086324
4-(4-chlorophenyl)sulfanyl-1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272490
4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 16938698
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-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085990
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 7539873
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 41027596
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41027582
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one
CID 16804023

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The IUPAC name of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one (CID 41086318) is 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The canonical SMILES for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one is Cc1ccc(SCCCC(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The InChIKey is WEDIMENOKBTXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS2/c1-16-7-9-17(10-8-16)28-15-3-6-20(27)25-11-13-26(14-12-25)22-24-21-18(23)4-2-5-19(21)29-22/h2,4-5,7-10H,3,6,11-15H2,1H3.
What are the key properties of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one has a molecular weight of 446.04 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one is sourced from PubChem (CID 41086318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).