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

C25H29N3O4S — CID 10528255

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H29N3O4S/c1-18(29)26-13-15-27(16-14-26)24(30)12-10-19-9-11-23(21(17-19)28(31)32)33-22-8-6-5-7-20(22)25(2,3)4/h5-12,17H,13-16H2,1-4H3/b12-10+
InChIKeyMTAOLVAODYGSDX-ZRDIBKRKSA-N
MW467.59 g/mol
LogP4.75
Rot. Bonds5

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

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (PubChem CID 10528255) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
PubChem CID10528255
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H29N3O4S/c1-18(29)26-13-15-27(16-14-26)24(30)12-10-19-9-11-23(21(17-19)28(31)32)33-22-8-6-5-7-20(22)25(2,3)4/h5-12,17H,13-16H2,1-4H3/b12-10+
InChIKeyMTAOLVAODYGSDX-ZRDIBKRKSA-N
XLogP4.75
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.75
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

A-286982
CID 9846729
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
4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperazine-2-carboxylic acid methyl ester
CID 10367403
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
4-methoxycarbonyl-1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
CID 10907384
3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-1-(4-methyl-piperazin-1-yl)-propenone
CID 11058996
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidine-4-sulfonic acid
CID 11071008

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (CID 10528255) is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)(C)C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is MTAOLVAODYGSDX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-18(29)26-13-15-27(16-14-26)24(30)12-10-19-9-11-23(21(17-19)28(31)32)33-22-8-6-5-7-20(22)25(2,3)4/h5-12,17H,13-16H2,1-4H3/b12-10+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 467.59 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 10528255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).