ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate

C24H26FN5O3S — CID 11294662

IUPACethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(-c3ccnc(NC(C)=O)c3)c(-c3ccc(F)cc3)[nH]c2=S)CC1
InChIInChI=1S/C24H26FN5O3S/c1-3-33-24(32)29-12-9-19(10-13-29)30-22(17-8-11-26-20(14-17)27-15(2)31)21(28-23(30)34)16-4-6-18(25)7-5-16/h4-8,11,14,19H,3,9-10,12-13H2,1-2H3,(H,28,34)(H,26,27,31)
InChIKeyRJKUCHQANYNBIQ-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.17
Rot. Bonds5

About ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate

ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate (PubChem CID 11294662) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate
PubChem CID11294662
Molecular FormulaC24H26FN5O3S
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC Nameethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(-c3ccnc(NC(C)=O)c3)c(-c3ccc(F)cc3)[nH]c2=S)CC1
InChIInChI=1S/C24H26FN5O3S/c1-3-33-24(32)29-12-9-19(10-13-29)30-22(17-8-11-26-20(14-17)27-15(2)31)21(28-23(30)34)16-4-6-18(25)7-5-16/h4-8,11,14,19H,3,9-10,12-13H2,1-2H3,(H,28,34)(H,26,27,31)
InChIKeyRJKUCHQANYNBIQ-UHFFFAOYSA-N
XLogP5.17
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate 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-[4-[5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-2-sulfanylidene-1H-imidazol-4-yl]-2-pyridinyl]acetamide
CID 11373031
N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 121417743
ethyl 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 24885297
N-[4-[5-(4-fluorophenyl)-2-[(R)-methylsulfinyl]-1H-imidazol-4-yl]-2-pyridinyl]acetamide
CID 53239062
N-[4-[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]ethyl]-2-pyridinyl]acetamide
CID 125009624
5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione
CID 12972888
ethyl 4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 21050440
ethyl 4-[3-(4-fluoroanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 45245692
ethyl 4-[[4-(3-fluoroanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109215860
N-[4-[5-(4-fluorophenyl)-1-oxido-3-(2-piperidin-1-ylethyl)imidazol-1-ium-4-yl]-2-pyridinyl]acetamide
CID 11750588
ethyl 4-[5-(methylamino)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carboxylate
CID 90125332
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate (CID 11294662) is ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2c(-c3ccnc(NC(C)=O)c3)c(-c3ccc(F)cc3)[nH]c2=S)CC1.
What is the InChIKey of ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate?
The InChIKey is RJKUCHQANYNBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c1-3-33-24(32)29-12-9-19(10-13-29)30-22(17-8-11-26-20(14-17)27-15(2)31)21(28-23(30)34)16-4-6-18(25)7-5-16/h4-8,11,14,19H,3,9-10,12-13H2,1-2H3,(H,28,34)(H,26,27,31).
What are the key properties of ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate?
ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-acetamido-4-pyridinyl)-5-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11294662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).