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

C21H23FN4O2S — CID 56765768

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
SMILESCOc1cccc2sc(N(C)CC(=O)N3CCN(c4ccccc4F)CC3)nc12
InChIInChI=1S/C21H23FN4O2S/c1-24(21-23-20-17(28-2)8-5-9-18(20)29-21)14-19(27)26-12-10-25(11-13-26)16-7-4-3-6-15(16)22/h3-9H,10-14H2,1-2H3
InChIKeyNFAGDXHMGDSXID-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.23
Rot. Bonds5

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

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone (PubChem CID 56765768) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
PubChem CID56765768
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
SMILESCOc1cccc2sc(N(C)CC(=O)N3CCN(c4ccccc4F)CC3)nc12
InChIInChI=1S/C21H23FN4O2S/c1-24(21-23-20-17(28-2)8-5-9-18(20)29-21)14-19(27)26-12-10-25(11-13-26)16-7-4-3-6-15(16)22/h3-9H,10-14H2,1-2H3
InChIKeyNFAGDXHMGDSXID-UHFFFAOYSA-N
XLogP3.23
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-fluorophenyl)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-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 90605690
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
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate
CID 90605738
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 90605487
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-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-methoxy-N-methylacetamide
CID 90605927
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone
CID 90605471

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone (CID 56765768) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone is COc1cccc2sc(N(C)CC(=O)N3CCN(c4ccccc4F)CC3)nc12.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone?
The InChIKey is NFAGDXHMGDSXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-24(21-23-20-17(28-2)8-5-9-18(20)29-21)14-19(27)26-12-10-25(11-13-26)16-7-4-3-6-15(16)22/h3-9H,10-14H2,1-2H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone?
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone has a molecular weight of 414.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone is sourced from PubChem (CID 56765768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).