(E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

C24H25N5O3S — CID 42775236

IUPAC(E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C24H25N5O3S/c30-23(11-8-18-6-9-21(10-7-18)29(31)32)25-17-20-12-14-28(15-13-20)24-26-22(27-33-24)16-19-4-2-1-3-5-19/h1-11,20H,12-17H2,(H,25,30)/b11-8+
InChIKeySOQXGPLYKHKDFG-DHZHZOJOSA-N
MW463.56 g/mol
LogP4.08
Rot. Bonds8

About (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42775236) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID42775236
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name(E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C24H25N5O3S/c30-23(11-8-18-6-9-21(10-7-18)29(31)32)25-17-20-12-14-28(15-13-20)24-26-22(27-33-24)16-19-4-2-1-3-5-19/h1-11,20H,12-17H2,(H,25,30)/b11-8+
InChIKeySOQXGPLYKHKDFG-DHZHZOJOSA-N
XLogP4.08
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)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

N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4204093
N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-2-phenoxyacetamide
CID 4675539
(E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121109943
2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide
CID 3946345
1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea
CID 3544232
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108737566
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
CID 5026608
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-methoxyacetamide
CID 3888156
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 3936545
4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide
CID 42665123
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 3898507
4-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]piperidine-1-carboxylic acid
CID 174690173

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 42775236) is (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is SOQXGPLYKHKDFG-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H25N5O3S/c30-23(11-8-18-6-9-21(10-7-18)29(31)32)25-17-20-12-14-28(15-13-20)24-26-22(27-33-24)16-19-4-2-1-3-5-19/h1-11,20H,12-17H2,(H,25,30)/b11-8+.
What are the key properties of (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 463.56 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42775236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).