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'}

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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).