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

C20H18N4OS3 — CID 25319372

IUPAC1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)c4nc5ccccc5s4)CC3)nc12
InChIInChI=1S/C20H18N4OS3/c1-26-15-7-4-8-16-17(15)22-20(28-16)24-11-9-23(10-12-24)19(25)18-21-13-5-2-3-6-14(13)27-18/h2-8H,9-12H2,1H3
InChIKeyUZZSFFCLRSOUJZ-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.59
Rot. Bonds3

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

1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 25319372) has the molecular formula C20H18N4OS3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID25319372
Molecular FormulaC20H18N4OS3
Molecular Weight426.59 g/mol
Exact Mass426.06
IUPAC Name1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)c4nc5ccccc5s4)CC3)nc12
InChIInChI=1S/C20H18N4OS3/c1-26-15-7-4-8-16-17(15)22-20(28-16)24-11-9-23(10-12-24)19(25)18-21-13-5-2-3-6-14(13)27-18/h2-8H,9-12H2,1H3
InChIKeyUZZSFFCLRSOUJZ-UHFFFAOYSA-N
XLogP4.59
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
1,3-benzothiazol-2-yl-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 26843285
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 25319629
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083355
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 8702584
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25319377
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 100816307
4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941483
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41363046

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 25319372) is 1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CSc1cccc2sc(N3CCN(C(=O)c4nc5ccccc5s4)CC3)nc12.
What is the InChIKey of 1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is UZZSFFCLRSOUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS3/c1-26-15-7-4-8-16-17(15)22-20(28-16)24-11-9-23(10-12-24)19(25)18-21-13-5-2-3-6-14(13)27-18/h2-8H,9-12H2,1H3.
What are the key properties of 1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 426.59 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 25319372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).