(5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C24H21BrN2O2S — CID 166137418

IUPAC(5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc4cc(Br)c5ccccc5c4s3)CC2)cc1
InChIInChI=1S/C24H21BrN2O2S/c1-29-18-8-6-17(7-9-18)26-10-12-27(13-11-26)24(28)22-15-16-14-21(25)19-4-2-3-5-20(19)23(16)30-22/h2-9,14-15H,10-13H2,1H3
InChIKeyMSFKDWPXGQRPTA-UHFFFAOYSA-N
MW481.42 g/mol
LogP5.79
Rot. Bonds3

About (5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 166137418) has the molecular formula C24H21BrN2O2S and a molecular weight of 481.42 g/mol. Its IUPAC name is (5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID166137418
Molecular FormulaC24H21BrN2O2S
Molecular Weight481.42 g/mol
Exact Mass480.05
IUPAC Name(5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc4cc(Br)c5ccccc5c4s3)CC2)cc1
InChIInChI=1S/C24H21BrN2O2S/c1-29-18-8-6-17(7-9-18)26-10-12-27(13-11-26)24(28)22-15-16-14-21(25)19-4-2-3-5-20(19)23(16)30-22/h2-9,14-15H,10-13H2,1H3
InChIKeyMSFKDWPXGQRPTA-UHFFFAOYSA-N
XLogP5.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride
CID 166137479
(4-chlorothieno[3,2-c]quinolin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46256061
(4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573712
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 138994139
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 2102546
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 139014614
[5-(2-fluorophenyl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55605013
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53169246

Frequently Asked Questions

What is the IUPAC name of (5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 166137418) is (5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc4cc(Br)c5ccccc5c4s3)CC2)cc1.
What is the InChIKey of (5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is MSFKDWPXGQRPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O2S/c1-29-18-8-6-17(7-9-18)26-10-12-27(13-11-26)24(28)22-15-16-14-21(25)19-4-2-3-5-20(19)23(16)30-22/h2-9,14-15H,10-13H2,1H3.
What are the key properties of (5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 481.42 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166137418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).