1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one

C22H24FN3O2S2 — CID 41116250

IUPAC1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
SMILESCCOc1cccc2sc(N3CCN(C(=O)CCSc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C22H24FN3O2S2/c1-2-28-18-4-3-5-19-21(18)24-22(30-19)26-13-11-25(12-14-26)20(27)10-15-29-17-8-6-16(23)7-9-17/h3-9H,2,10-15H2,1H3
InChIKeyREYMBLMXQPCNEC-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.67
Rot. Bonds7

About 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one

1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one (PubChem CID 41116250) has the molecular formula C22H24FN3O2S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
PubChem CID41116250
Molecular FormulaC22H24FN3O2S2
Molecular Weight445.59 g/mol
Exact Mass445.13
IUPAC Name1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
SMILESCCOc1cccc2sc(N3CCN(C(=O)CCSc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C22H24FN3O2S2/c1-2-28-18-4-3-5-19-21(18)24-22(30-19)26-13-11-25(12-14-26)20(27)10-15-29-17-8-6-16(23)7-9-17/h3-9H,2,10-15H2,1H3
InChIKeyREYMBLMXQPCNEC-UHFFFAOYSA-N
XLogP4.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one with MolForge

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Related Compounds

1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086317
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044532
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 7539470
3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 16938672
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41074431
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
3-(4-fluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 56535575
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
4-(4-chlorophenyl)sulfanyl-1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272490
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 41116220
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085990

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one (CID 41116250) is 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one is CCOc1cccc2sc(N3CCN(C(=O)CCSc4ccc(F)cc4)CC3)nc12.
What is the InChIKey of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
The InChIKey is REYMBLMXQPCNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S2/c1-2-28-18-4-3-5-19-21(18)24-22(30-19)26-13-11-25(12-14-26)20(27)10-15-29-17-8-6-16(23)7-9-17/h3-9H,2,10-15H2,1H3.
What are the key properties of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one has a molecular weight of 445.59 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 41116250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).