2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C21H23N3O2S3 — CID 25319613

IUPAC2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(SCC(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)cc1
InChIInChI=1S/C21H23N3O2S3/c1-26-15-6-8-16(9-7-15)28-14-19(25)23-10-12-24(13-11-23)21-22-20-17(27-2)4-3-5-18(20)29-21/h3-9H,10-14H2,1-2H3
InChIKeyBTQDPIKCCKZOEJ-UHFFFAOYSA-N
MW445.64 g/mol
LogP4.47
Rot. Bonds6

About 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 25319613) has the molecular formula C21H23N3O2S3 and a molecular weight of 445.64 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID25319613
Molecular FormulaC21H23N3O2S3
Molecular Weight445.64 g/mol
Exact Mass445.10
IUPAC Name2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(SCC(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)cc1
InChIInChI=1S/C21H23N3O2S3/c1-26-15-6-8-16(9-7-15)28-14-19(25)23-10-12-24(13-11-23)21-22-20-17(27-2)4-3-5-18(20)29-21/h3-9H,10-14H2,1-2H3
InChIKeyBTQDPIKCCKZOEJ-UHFFFAOYSA-N
XLogP4.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116390
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41363046
N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081287
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320853
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719218
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083355
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44946455
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41116250
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 25319613) is 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is COc1ccc(SCC(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is BTQDPIKCCKZOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S3/c1-26-15-6-8-16(9-7-15)28-14-19(25)23-10-12-24(13-11-23)21-22-20-17(27-2)4-3-5-18(20)29-21/h3-9H,10-14H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 445.64 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 25319613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).