[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone

C22H25N3O3S3 — CID 25319629

IUPAC[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)c4cccc(S(=O)(=O)C(C)C)c4)CC3)nc12
InChIInChI=1S/C22H25N3O3S3/c1-15(2)31(27,28)17-7-4-6-16(14-17)21(26)24-10-12-25(13-11-24)22-23-20-18(29-3)8-5-9-19(20)30-22/h4-9,14-15H,10-13H2,1-3H3
InChIKeyAFUVKVTUTZOANQ-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.16
Rot. Bonds5

About [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone

[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone (PubChem CID 25319629) has the molecular formula C22H25N3O3S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
PubChem CID25319629
Molecular FormulaC22H25N3O3S3
Molecular Weight475.66 g/mol
Exact Mass475.11
IUPAC Name[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)c4cccc(S(=O)(=O)C(C)C)c4)CC3)nc12
InChIInChI=1S/C22H25N3O3S3/c1-15(2)31(27,28)17-7-4-6-16(14-17)21(26)24-10-12-25(13-11-24)22-23-20-18(29-3)8-5-9-19(20)30-22/h4-9,14-15H,10-13H2,1-3H3
InChIKeyAFUVKVTUTZOANQ-UHFFFAOYSA-N
XLogP4.16
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 41148293
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25319377
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 8702584
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 25319467
[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 25320219
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580
(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320151
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41363046
4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941483
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone (CID 25319629) is [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone is CSc1cccc2sc(N3CCN(C(=O)c4cccc(S(=O)(=O)C(C)C)c4)CC3)nc12.
What is the InChIKey of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is AFUVKVTUTZOANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S3/c1-15(2)31(27,28)17-7-4-6-16(14-17)21(26)24-10-12-25(13-11-24)22-23-20-18(29-3)8-5-9-19(20)30-22/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone?
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 475.66 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 25319629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).