1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one

C18H19N3O5S — CID 78791450

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H19N3O5S/c1-13(27-15-6-4-14(5-7-15)21(24)25)17(22)19-8-10-20(11-9-19)18(23)16-3-2-12-26-16/h2-7,12-13H,8-11H2,1H3
InChIKeyPMLXDSRQENSVFL-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.65
Rot. Bonds5

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one (PubChem CID 78791450) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
PubChem CID78791450
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H19N3O5S/c1-13(27-15-6-4-14(5-7-15)21(24)25)17(22)19-8-10-20(11-9-19)18(23)16-3-2-12-26-16/h2-7,12-13H,8-11H2,1H3
InChIKeyPMLXDSRQENSVFL-UHFFFAOYSA-N
XLogP2.65
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(furan-2-carbonyl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55833595
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 56786194
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 78761813
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110801924
[4-(difluoromethylsulfanyl)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 42093720
furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone
CID 7456671
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 71845715
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one (CID 78791450) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one?
The InChIKey is PMLXDSRQENSVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-13(27-15-6-4-14(5-7-15)21(24)25)17(22)19-8-10-20(11-9-19)18(23)16-3-2-12-26-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one has a molecular weight of 389.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 78791450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).