(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C22H24N4O5S — CID 17102891

IUPAC(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H24N4O5S/c1-30-17-6-3-16(4-7-17)5-10-21(27)23-22(32)25-13-11-24(12-14-25)19-9-8-18(31-2)15-20(19)26(28)29/h3-10,15H,11-14H2,1-2H3,(H,23,27,32)/b10-5+
InChIKeyQIOFCELIMBJJAU-BJMVGYQFSA-N
MW456.52 g/mol
LogP2.85
Rot. Bonds6

About (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 17102891) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID17102891
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H24N4O5S/c1-30-17-6-3-16(4-7-17)5-10-21(27)23-22(32)25-13-11-24(12-14-25)19-9-8-18(31-2)15-20(19)26(28)29/h3-10,15H,11-14H2,1-2H3,(H,23,27,32)/b10-5+
InChIKeyQIOFCELIMBJJAU-BJMVGYQFSA-N
XLogP2.85
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide 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

(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
CID 6080314
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314124
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide
CID 22778838
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 17102874
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17112025
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5043053
N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371
(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6234632

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 17102891) is (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is QIOFCELIMBJJAU-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-30-17-6-3-16(4-7-17)5-10-21(27)23-22(32)25-13-11-24(12-14-25)19-9-8-18(31-2)15-20(19)26(28)29/h3-10,15H,11-14H2,1-2H3,(H,23,27,32)/b10-5+.
What are the key properties of (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 456.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17102891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).