methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate

C16H20FN3O3S — CID 71890761

IUPACmethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(=NNC(=O)CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN3O3S/c1-23-16(22)20-9-6-13(7-10-20)18-19-15(21)8-11-24-14-4-2-12(17)3-5-14/h2-5H,6-11H2,1H3,(H,19,21)
InChIKeyDRNOGKSJAPGPAZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.64
Rot. Bonds5

About methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate

methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate (PubChem CID 71890761) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate
PubChem CID71890761
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Namemethyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(=NNC(=O)CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN3O3S/c1-23-16(22)20-9-6-13(7-10-20)18-19-15(21)8-11-24-14-4-2-12(17)3-5-14/h2-5H,6-11H2,1H3,(H,19,21)
InChIKeyDRNOGKSJAPGPAZ-UHFFFAOYSA-N
XLogP2.64
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1-methylpiperidin-4-ylidene)-2-(phenylthio)propanohydrazide
CID 2855239
N-[3-(4-fluorophenyl)sulfanylpropyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 32048014
N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide
CID 4305066
(2S)-N-[(1-methylpiperidin-4-ylidene)amino]-2-phenylsulfanylpropanamide
CID 762004
(2R)-N-[(1-methylpiperidin-4-ylidene)amino]-2-phenylsulfanylpropanamide
CID 762005
N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide
CID 7099582
(2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide
CID 7453489
(2R)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide
CID 7453490
N-[(1-methylpiperidin-4-ylidene)amino]-2-phenylsulfanylacetamide
CID 17730643
3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110672432
3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110672465

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate (CID 71890761) is methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate is COC(=O)N1CCC(=NNC(=O)CCSc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate?
The InChIKey is DRNOGKSJAPGPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-23-16(22)20-9-6-13(7-10-20)18-19-15(21)8-11-24-14-4-2-12(17)3-5-14/h2-5H,6-11H2,1H3,(H,19,21).
What are the key properties of methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate?
methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-fluorophenyl)sulfanylpropanoylhydrazinylidene]piperidine-1-carboxylate is sourced from PubChem (CID 71890761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).