2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone

C21H24N4O2S — CID 90605544

IUPAC2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1cccc2sc(N(C)CC(=O)N3CCN(c4ccccc4)CC3)nc12
InChIInChI=1S/C21H24N4O2S/c1-23(21-22-20-17(27-2)9-6-10-18(20)28-21)15-19(26)25-13-11-24(12-14-25)16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3
InChIKeyNOXAIERPGYCZTQ-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.09
Rot. Bonds5

About 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 90605544) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID90605544
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1cccc2sc(N(C)CC(=O)N3CCN(c4ccccc4)CC3)nc12
InChIInChI=1S/C21H24N4O2S/c1-23(21-22-20-17(27-2)9-6-10-18(20)28-21)15-19(26)25-13-11-24(12-14-25)16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3
InChIKeyNOXAIERPGYCZTQ-UHFFFAOYSA-N
XLogP3.09
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 90605690
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 90605675
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone
CID 90605471
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N,N-dimethylacetamide
CID 90605526
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 90605880
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605583
4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
CID 90605476
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 90605614
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methylbutyl)acetamide
CID 90605563
4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 18585773

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone (CID 90605544) is 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone is COc1cccc2sc(N(C)CC(=O)N3CCN(c4ccccc4)CC3)nc12.
What is the InChIKey of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is NOXAIERPGYCZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-23(21-22-20-17(27-2)9-6-10-18(20)28-21)15-19(26)25-13-11-24(12-14-25)16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3.
What are the key properties of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 396.52 g/mol, XLogP of 3.09, 5 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-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90605544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).