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

C23H25N3O4S — CID 22498268

IUPAC1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccc(C)cc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N3O4S/c1-15-5-7-21(16(2)13-15)31-22-8-6-19(14-20(22)26(29)30)17(3)23(28)25-11-9-24(10-12-25)18(4)27/h5-8,13-14H,3,9-12H2,1-2,4H3
InChIKeyLNTXYRLYWCWBNP-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.07
Rot. Bonds5

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

1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (PubChem CID 22498268) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
PubChem CID22498268
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccc(C)cc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N3O4S/c1-15-5-7-21(16(2)13-15)31-22-8-6-19(14-20(22)26(29)30)17(3)23(28)25-11-9-24(10-12-25)18(4)27/h5-8,13-14H,3,9-12H2,1-2,4H3
InChIKeyLNTXYRLYWCWBNP-UHFFFAOYSA-N
XLogP4.07
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.07
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'}

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 22498539
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
ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 23034670
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631
tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 87955728
methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 22498211
ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 22498426
tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 22498306
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (CID 22498268) is 1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is C=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccc(C)cc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is LNTXYRLYWCWBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15-5-7-21(16(2)13-15)31-22-8-6-19(14-20(22)26(29)30)17(3)23(28)25-11-9-24(10-12-25)18(4)27/h5-8,13-14H,3,9-12H2,1-2,4H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 439.54 g/mol, XLogP of 4.07, 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)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 22498268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).