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

C21H21N3O3S — CID 52952098

IUPAC1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccccc12
InChIInChI=1S/C21H21N3O3S/c25-20(19-15-28-21-4-2-1-3-18(19)21)9-10-22-11-13-23(14-12-22)16-5-7-17(8-6-16)24(26)27/h1-8,15H,9-14H2
InChIKeyLNOWKAKOWCRFFS-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.20
Rot. Bonds6

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

1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 52952098) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID52952098
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccccc12
InChIInChI=1S/C21H21N3O3S/c25-20(19-15-28-21-4-2-1-3-18(19)21)9-10-22-11-13-23(14-12-22)16-5-7-17(8-6-16)24(26)27/h1-8,15H,9-14H2
InChIKeyLNOWKAKOWCRFFS-UHFFFAOYSA-N
XLogP4.20
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.20
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

4-(1-Benzothien-3-ylcarbonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 2932638
rac-3-(4-Nitrophenylamino)-3-(thiophen-3-yl)-1-p-tolylpropan-1-one
CID 46906482
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-[[(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
2-[2-[4-(4-Nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 4877607
1-(Benzo[b]thiophen-3-yl)-3-(4-(4-chlorophenyl)piperazin-1-yl)propan-1-one
CID 10407711
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 52952098) is 1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is LNOWKAKOWCRFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-20(19-15-28-21-4-2-1-3-18(19)21)9-10-22-11-13-23(14-12-22)16-5-7-17(8-6-16)24(26)27/h1-8,15H,9-14H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 395.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52952098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).