2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C20H21BrN4O2S — CID 54412217

IUPAC2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CN3CCN(c4cccc(Br)c4)CC3)sc2c1
InChIInChI=1S/C20H21BrN4O2S/c1-27-16-5-6-17-18(12-16)28-20(22-17)23-19(26)13-24-7-9-25(10-8-24)15-4-2-3-14(21)11-15/h2-6,11-12H,7-10,13H2,1H3,(H,22,23,26)
InChIKeyVUXPSHDJVWKPMV-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.83
Rot. Bonds5

About 2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 54412217) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID54412217
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC Name2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CN3CCN(c4cccc(Br)c4)CC3)sc2c1
InChIInChI=1S/C20H21BrN4O2S/c1-27-16-5-6-17-18(12-16)28-20(22-17)23-19(26)13-24-7-9-25(10-8-24)15-4-2-3-14(21)11-15/h2-6,11-12H,7-10,13H2,1H3,(H,22,23,26)
InChIKeyVUXPSHDJVWKPMV-UHFFFAOYSA-N
XLogP3.83
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 54466738
N-(3-bromophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 2698418
2-(4-phenylpiperazin-1-yl)-N-[2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
CID 15180013
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 35993490
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 17019578
2-(4-benzylpiperazin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 17066517
N-(2,4-dimethoxyphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 6466970
N-(4-acetamidophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 41312804
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide
CID 20975234
N-(3-acetylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 7935502
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrol-1-ylpropanamide
CID 3237471

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 54412217) is 2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)CN3CCN(c4cccc(Br)c4)CC3)sc2c1.
What is the InChIKey of 2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is VUXPSHDJVWKPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c1-27-16-5-6-17-18(12-16)28-20(22-17)23-19(26)13-24-7-9-25(10-8-24)15-4-2-3-14(21)11-15/h2-6,11-12H,7-10,13H2,1H3,(H,22,23,26).
What are the key properties of 2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 461.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 54412217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).