1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C21H20FN3O3S — CID 52952200

IUPAC1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C21H20FN3O3S/c22-15-1-6-21-18(13-15)19(14-29-21)20(26)7-8-23-9-11-24(12-10-23)16-2-4-17(5-3-16)25(27)28/h1-6,13-14H,7-12H2
InChIKeyJHDXCMZBAOMJEI-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.34
Rot. Bonds6

About 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 52952200) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID52952200
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C21H20FN3O3S/c22-15-1-6-21-18(13-15)19(14-29-21)20(26)7-8-23-9-11-24(12-10-23)16-2-4-17(5-3-16)25(27)28/h1-6,13-14H,7-12H2
InChIKeyJHDXCMZBAOMJEI-UHFFFAOYSA-N
XLogP4.34
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(Benzo[b]thiophen-3-yl)-3-(4-(naphthalen-1-yl)piperazin-1-yl)propan-1-one
CID 10715991
1-(1-Benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952098
1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one
CID 52952304
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 132991428
1-(Benzo[b]thiophen-3-yl)-3-(4-(4-chlorophenyl)piperazin-1-yl)propan-1-one
CID 10407711
1-(1-Benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one
CID 52952307
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one
CID 52952309
1-(Benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 71591300
1-(5-Fluorobenzo[b]thiophene-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazino]-1-propanone
CID 132991427
3-[4-(4-Chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one
CID 162661675
1-(1-Benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 162674749
Benzo[b]thiophen-3-yl 4-(2-fluorophenyl)piperazinyl ketone
CID 4438957

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 52952200) is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is JHDXCMZBAOMJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c22-15-1-6-21-18(13-15)19(14-29-21)20(26)7-8-23-9-11-24(12-10-23)16-2-4-17(5-3-16)25(27)28/h1-6,13-14H,7-12H2.
What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 413.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52952200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).