(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one

C25H28N4O4S — CID 87955835

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H28N4O4S/c1-19(30)26-14-16-28(17-15-26)25(31)11-9-20-8-10-24(22(18-20)29(32)33)34-23-7-3-2-6-21(23)27-12-4-5-13-27/h2-3,6-11,18H,4-5,12-17H2,1H3/b11-9+
InChIKeyWGMRDGFQVGBANL-PKNBQFBNSA-N
MW480.59 g/mol
LogP4.05
Rot. Bonds6

About (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one

(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one (PubChem CID 87955835) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one
PubChem CID87955835
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H28N4O4S/c1-19(30)26-14-16-28(17-15-26)25(31)11-9-20-8-10-24(22(18-20)29(32)33)34-23-7-3-2-6-21(23)27-12-4-5-13-27/h2-3,6-11,18H,4-5,12-17H2,1H3/b11-9+
InChIKeyWGMRDGFQVGBANL-PKNBQFBNSA-N
XLogP4.05
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.05
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

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-aminophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11640480
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11539474
1-(4-acetylpiperazin-1-yl)-3-[4-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-pyrrolidin-1-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-pyrrolidin-1-ylphenyl)phenyl]prop-2-en-1-one
CID 91308092
1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
CID 139928567
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 10324240
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 151891436
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 54211309
4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide
CID 54297053
dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
CID 174436614
1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54161541

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one (CID 87955835) is (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3N3CCCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
The InChIKey is WGMRDGFQVGBANL-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-19(30)26-14-16-28(17-15-26)25(31)11-9-20-8-10-24(22(18-20)29(32)33)34-23-7-3-2-6-21(23)27-12-4-5-13-27/h2-3,6-11,18H,4-5,12-17H2,1H3/b11-9+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one has a molecular weight of 480.59 g/mol, XLogP of 4.05, 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-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one is sourced from PubChem (CID 87955835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).