1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one

C21H20FN3O4S — CID 54571222

IUPAC1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H20FN3O4S/c1-15(26)23-10-12-24(13-11-23)21(27)9-7-16-6-8-20(18(14-16)25(28)29)30-19-5-3-2-4-17(19)22/h2-9,14H,10-13H2,1H3
InChIKeyZXJQGPZXJFIPDO-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.59
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one

1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (PubChem CID 54571222) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
PubChem CID54571222
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H20FN3O4S/c1-15(26)23-10-12-24(13-11-23)21(27)9-7-16-6-8-20(18(14-16)25(28)29)30-19-5-3-2-4-17(19)22/h2-9,14H,10-13H2,1H3
InChIKeyZXJQGPZXJFIPDO-UHFFFAOYSA-N
XLogP3.59
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

A-286982
CID 9846729
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 9805155
(2,4-Dichlorophenyl)[2-nitro-4-(E-((4-acetylpiperazin-1-yl)carbonyl)ethenyl)phenyl]sulfide
CID 9847995
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-ethyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10252638
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-amino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10365139
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-tert-butyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10528255
2-{4-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-propenyl]-2-nitro-phenylsulfanyl}-benzaldehyde
CID 10622923
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-dimethylamino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10623602
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10765766
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidin-4-one
CID 10873574
3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-1-(4-methyl-piperazin-1-yl)-propenone
CID 11058996

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (CID 54571222) is 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccccc3F)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is ZXJQGPZXJFIPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-15(26)23-10-12-24(13-11-23)21(27)9-7-16-6-8-20(18(14-16)25(28)29)30-19-5-3-2-4-17(19)22/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 429.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 54571222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).