[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

C23H25N3OS2 — CID 8702584

IUPAC[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)nc12
InChIInChI=1S/C23H25N3OS2/c1-28-19-7-4-8-20-21(19)24-23(29-20)26-13-11-25(12-14-26)22(27)18-10-9-16-5-2-3-6-17(16)15-18/h4,7-10,15H,2-3,5-6,11-14H2,1H3
InChIKeyYLOVCCSHQZGTKQ-UHFFFAOYSA-N
MW423.61 g/mol
LogP4.86
Rot. Bonds3

About [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (PubChem CID 8702584) has the molecular formula C23H25N3OS2 and a molecular weight of 423.61 g/mol. Its IUPAC name is [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
PubChem CID8702584
Molecular FormulaC23H25N3OS2
Molecular Weight423.61 g/mol
Exact Mass423.14
IUPAC Name[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)nc12
InChIInChI=1S/C23H25N3OS2/c1-28-19-7-4-8-20-21(19)24-23(29-20)26-13-11-25(12-14-26)22(27)18-10-9-16-5-2-3-6-17(16)15-18/h4,7-10,15H,2-3,5-6,11-14H2,1H3
InChIKeyYLOVCCSHQZGTKQ-UHFFFAOYSA-N
XLogP4.86
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25319377
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 25319629
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083355
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 7292571
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 25319467
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41363046
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081279

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (CID 8702584) is [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is CSc1cccc2sc(N3CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)nc12.
What is the InChIKey of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is YLOVCCSHQZGTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS2/c1-28-19-7-4-8-20-21(19)24-23(29-20)26-13-11-25(12-14-26)22(27)18-10-9-16-5-2-3-6-17(16)15-18/h4,7-10,15H,2-3,5-6,11-14H2,1H3.
What are the key properties of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 423.61 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 8702584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).