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

C22H22FN3O3S — CID 52952309

IUPAC1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one
SMILESO=C(CCNC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C22H22FN3O3S/c23-15-1-6-22-19(13-15)20(14-30-22)21(27)7-10-24-16-8-11-25(12-9-16)17-2-4-18(5-3-17)26(28)29/h1-6,13-14,16,24H,7-12H2
InChIKeyJONRWJRFWOPBMP-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.78
Rot. Bonds7

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

1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one (PubChem CID 52952309) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one
PubChem CID52952309
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one
SMILESO=C(CCNC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C22H22FN3O3S/c23-15-1-6-22-19(13-15)20(14-30-22)21(27)7-10-24-16-8-11-25(12-9-16)17-2-4-18(5-3-17)26(28)29/h1-6,13-14,16,24H,7-12H2
InChIKeyJONRWJRFWOPBMP-UHFFFAOYSA-N
XLogP4.78
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
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

rac-3-(4-Nitrophenylamino)-3-(thiophen-3-yl)-1-p-tolylpropan-1-one
CID 46906482
rac-3-(4-Nitrophenylamino)-1-(4-cyanophenyl)-3-(thiophen-3-yl)propan-1-one
CID 46906483
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-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952200
1-(1-Benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one
CID 52952307
4-[4-[[3-(1-Benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile
CID 52952308
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
1-(1-Benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 162674749
3-[4-(4-Aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one
CID 52952099

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one (CID 52952309) is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one is O=C(CCNC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one?
The InChIKey is JONRWJRFWOPBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c23-15-1-6-22-19(13-15)20(14-30-22)21(27)7-10-24-16-8-11-25(12-9-16)17-2-4-18(5-3-17)26(28)29/h1-6,13-14,16,24H,7-12H2.
What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one?
1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one has a molecular weight of 427.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 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-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one is sourced from PubChem (CID 52952309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).