4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C22H25N3O3S3 — CID 16550647

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCCSc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H25N3O3S3/c1-17-8-10-18(11-9-17)31(27,28)25-14-12-24(13-15-25)21(26)7-4-16-29-22-23-19-5-2-3-6-20(19)30-22/h2-3,5-6,8-11H,4,7,12-16H2,1H3
InChIKeyKTSIKQFFJBOMKP-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.01
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 16550647) has the molecular formula C22H25N3O3S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID16550647
Molecular FormulaC22H25N3O3S3
Molecular Weight475.66 g/mol
Exact Mass475.11
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCCSc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H25N3O3S3/c1-17-8-10-18(11-9-17)31(27,28)25-14-12-24(13-15-25)21(26)7-4-16-29-22-23-19-5-2-3-6-20(19)30-22/h2-3,5-6,8-11H,4,7,12-16H2,1H3
InChIKeyKTSIKQFFJBOMKP-UHFFFAOYSA-N
XLogP4.01
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-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

5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 29363641
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 4790820
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
CID 8852636
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638751
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2471499
4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide
CID 91005106

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 16550647) is 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCSc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is KTSIKQFFJBOMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S3/c1-17-8-10-18(11-9-17)31(27,28)25-14-12-24(13-15-25)21(26)7-4-16-29-22-23-19-5-2-3-6-20(19)30-22/h2-3,5-6,8-11H,4,7,12-16H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 475.66 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 16550647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).