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

C21H22Cl2N4O2S — CID 90605690

IUPAC1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
SMILESCOc1cccc2sc(N(C)CC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc12
InChIInChI=1S/C21H22Cl2N4O2S/c1-25(21-24-20-17(29-2)4-3-5-18(20)30-21)13-19(28)27-10-8-26(9-11-27)14-6-7-15(22)16(23)12-14/h3-7,12H,8-11,13H2,1-2H3
InChIKeyOOXIPZGTBVSVGH-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.40
Rot. Bonds5

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

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone (PubChem CID 90605690) has the molecular formula C21H22Cl2N4O2S and a molecular weight of 465.41 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
PubChem CID90605690
Molecular FormulaC21H22Cl2N4O2S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
SMILESCOc1cccc2sc(N(C)CC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc12
InChIInChI=1S/C21H22Cl2N4O2S/c1-25(21-24-20-17(29-2)4-3-5-18(20)30-21)13-19(28)27-10-8-26(9-11-27)14-6-7-15(22)16(23)12-14/h3-7,12H,8-11,13H2,1-2H3
InChIKeyOOXIPZGTBVSVGH-UHFFFAOYSA-N
XLogP4.40
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone with MolForge

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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
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 90605675
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,N-dimethylacetamide
CID 90605526
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone
CID 90605471
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 90605487
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 90605614
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 90605660
N-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
CID 166406805
4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
CID 90605476

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone (CID 90605690) is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone is COc1cccc2sc(N(C)CC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc12.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone?
The InChIKey is OOXIPZGTBVSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S/c1-25(21-24-20-17(29-2)4-3-5-18(20)30-21)13-19(28)27-10-8-26(9-11-27)14-6-7-15(22)16(23)12-14/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone?
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone has a molecular weight of 465.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone is sourced from PubChem (CID 90605690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).