propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C26H36FN3O4S — CID 149425104

IUPACpropan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC=S(NCCOC)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)c(F)c1
InChIInChI=1S/C26H36FN3O4S/c1-5-35(29-12-15-32-4)22-7-8-23(24(27)16-22)25-9-6-21(17-28-25)33-18-20-10-13-30(14-11-20)26(31)34-19(2)3/h5-9,16-17,19-20,29H,10-15,18H2,1-4H3
InChIKeyYTYCCZCDKLUOIZ-UHFFFAOYSA-N
MW505.66 g/mol
LogP5.12
Rot. Bonds10

About propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 149425104) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID149425104
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Namepropan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC=S(NCCOC)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)c(F)c1
InChIInChI=1S/C26H36FN3O4S/c1-5-35(29-12-15-32-4)22-7-8-23(24(27)16-22)25-9-6-21(17-28-25)33-18-20-10-13-30(14-11-20)26(31)34-19(2)3/h5-9,16-17,19-20,29H,10-15,18H2,1-4H3
InChIKeyYTYCCZCDKLUOIZ-UHFFFAOYSA-N
XLogP5.12
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]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

propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59177814
propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylamino)sulfanylphenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 143689769
propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66672691
CID 163623911
CID 163623911
propan-2-yl 4-[[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24996555
methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate
CID 118109676
propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 66822079
propan-2-yl 4-[[6-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24992753
methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
CID 118109669
methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
CID 118109656
propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 143689806
propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66672619

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 149425104) is propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC=S(NCCOC)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)c(F)c1.
What is the InChIKey of propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is YTYCCZCDKLUOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-5-35(29-12-15-32-4)22-7-8-23(24(27)16-22)25-9-6-21(17-28-25)33-18-20-10-13-30(14-11-20)26(31)34-19(2)3/h5-9,16-17,19-20,29H,10-15,18H2,1-4H3.
What are the key properties of propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[6-[4-[ethylidene-(2-methoxyethylamino)-λ4-sulfanyl]-2-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 149425104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).