2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

C24H28N4O2S — CID 90605675

IUPAC2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
SMILESCOc1cccc2sc(N(C)CC(=O)N3CCN(C/C=C/c4ccccc4)CC3)nc12
InChIInChI=1S/C24H28N4O2S/c1-26(24-25-23-20(30-2)11-6-12-21(23)31-24)18-22(29)28-16-14-27(15-17-28)13-7-10-19-8-4-3-5-9-19/h3-12H,13-18H2,1-2H3/b10-7+
InChIKeyCIXUTEILJZUEHW-JXMROGBWSA-N
MW436.58 g/mol
LogP3.60
Rot. Bonds7

About 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (PubChem CID 90605675) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
PubChem CID90605675
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
SMILESCOc1cccc2sc(N(C)CC(=O)N3CCN(C/C=C/c4ccccc4)CC3)nc12
InChIInChI=1S/C24H28N4O2S/c1-26(24-25-23-20(30-2)11-6-12-21(23)31-24)18-22(29)28-16-14-27(15-17-28)13-7-10-19-8-4-3-5-9-19/h3-12H,13-18H2,1-2H3/b10-7+
InChIKeyCIXUTEILJZUEHW-JXMROGBWSA-N
XLogP3.60
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90605544
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 90605690
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 3287806
4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
CID 90605476
3-(2,3-dimethoxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 9118704
3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 2104299
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605583
2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 110498326
2-(3,4-dimethoxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 6025296
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (CID 90605675) is 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is COc1cccc2sc(N(C)CC(=O)N3CCN(C/C=C/c4ccccc4)CC3)nc12.
What is the InChIKey of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The InChIKey is CIXUTEILJZUEHW-JXMROGBWSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-26(24-25-23-20(30-2)11-6-12-21(23)31-24)18-22(29)28-16-14-27(15-17-28)13-7-10-19-8-4-3-5-9-19/h3-12H,13-18H2,1-2H3/b10-7+.
What are the key properties of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone has a molecular weight of 436.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90605675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).