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

C23H26N4O4S — CID 10623602

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3N(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H26N4O4S/c1-17(28)25-12-14-26(15-13-25)23(29)11-9-18-8-10-22(20(16-18)27(30)31)32-21-7-5-4-6-19(21)24(2)3/h4-11,16H,12-15H2,1-3H3/b11-9+
InChIKeyJHAUMXZLLWOYET-PKNBQFBNSA-N
MW454.55 g/mol
LogP3.52
Rot. Bonds6

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

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one (PubChem CID 10623602) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one
PubChem CID10623602
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3N(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H26N4O4S/c1-17(28)25-12-14-26(15-13-25)23(29)11-9-18-8-10-22(20(16-18)27(30)31)32-21-7-5-4-6-19(21)24(2)3/h4-11,16H,12-15H2,1-3H3/b11-9+
InChIKeyJHAUMXZLLWOYET-PKNBQFBNSA-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'}

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Related Compounds

A-286982
CID 9846729
1-Methyl-4-[(4-methylphenyl)thio]-3-nitro-2-quinolinone
CID 776319
(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
(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
N-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxamide
CID 11762424

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one (CID 10623602) is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3N(C)C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is JHAUMXZLLWOYET-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-17(28)25-12-14-26(15-13-25)23(29)11-9-18-8-10-22(20(16-18)27(30)31)32-21-7-5-4-6-19(21)24(2)3/h4-11,16H,12-15H2,1-3H3/b11-9+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[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 (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 10623602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).