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

C23H26N4O4S — CID 22498539

IUPAC1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccccc2N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O4S/c1-16(23(29)26-13-11-25(12-14-26)17(2)28)18-9-10-22(20(15-18)27(30)31)32-21-8-6-5-7-19(21)24(3)4/h5-10,15H,1,11-14H2,2-4H3
InChIKeyJSGRYVYUTCLEEH-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.52
Rot. Bonds6

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

1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one (PubChem CID 22498539) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one
PubChem CID22498539
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccccc2N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O4S/c1-16(23(29)26-13-11-25(12-14-26)17(2)28)18-9-10-22(20(15-18)27(30)31)32-21-8-6-5-7-19(21)24(3)4/h5-10,15H,1,11-14H2,2-4H3
InChIKeyJSGRYVYUTCLEEH-UHFFFAOYSA-N
XLogP3.52
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-[4-[2-(dimethylamino)phenyl]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

1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 22498268
methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 22498211
tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 22498306
1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 22023162
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 22498426
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 87955728
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one
CID 87955835
ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 23034670
4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
CID 22498482
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one (CID 22498539) is 1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one is C=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccccc2N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is JSGRYVYUTCLEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-16(23(29)26-13-11-25(12-14-26)17(2)28)18-9-10-22(20(15-18)27(30)31)32-21-8-6-5-7-19(21)24(3)4/h5-10,15H,1,11-14H2,2-4H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one?
1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 454.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 22498539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).