methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate

C21H29FN2O2S — CID 142475375

IUPACmethyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(C=C(C)C)CC(C)(C=S)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H29FN2O2S/c1-16(2)13-19(23-9-11-24(12-10-23)20(25)26-4)14-21(3,15-27)17-5-7-18(22)8-6-17/h5-8,13,15,19H,9-12,14H2,1-4H3
InChIKeySWJFIKUOHAOGFT-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.19
Rot. Bonds6

About methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate

methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate (PubChem CID 142475375) has the molecular formula C21H29FN2O2S and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate
PubChem CID142475375
Molecular FormulaC21H29FN2O2S
Molecular Weight392.54 g/mol
Exact Mass392.19
IUPAC Namemethyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(C=C(C)C)CC(C)(C=S)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H29FN2O2S/c1-16(2)13-19(23-9-11-24(12-10-23)20(25)26-4)14-21(3,15-27)17-5-7-18(22)8-6-17/h5-8,13,15,19H,9-12,14H2,1-4H3
InChIKeySWJFIKUOHAOGFT-UHFFFAOYSA-N
XLogP4.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane
CID 163403193
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
methyl 4-[(4-tert-butylphenyl)carbamoyl]piperazine-1-carboxylate
CID 108884940
4-[1-(4-fluorophenyl)-5-methylhex-4-en-3-yl]morpholine
CID 142475073
tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 155190318
tert-butyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-fluoropiperidine;2-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]ethanol;1-[2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-yl]-4-methylpiperidine;4-[1-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]piperidin-4-yl]pyridine;2-methylpropyl 4-[2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-yl]piperazine-1-carboxylate
CID 159488516
tert-butyl 4-[N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111089332
methyl 4-propan-2-ylpiperazine-1-carboxylate
CID 59264587
1-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 113197344
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(1-cyclopropylethenyl)piperazine;1-(1-cyclopropylethenyl)-4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine;1-[2,6-dimethyl-6-(4-morpholin-4-ylphenyl)hept-2-en-4-yl]piperidin-4-ol;4-[4-[2,6-dimethyl-4-[4-(oxan-4-yl)piperidin-1-yl]hept-5-en-2-yl]phenyl]morpholine
CID 167651923
methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
CID 134374340
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
CID 123233975

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate (CID 142475375) is methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C(C=C(C)C)CC(C)(C=S)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate?
The InChIKey is SWJFIKUOHAOGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2S/c1-16(2)13-19(23-9-11-24(12-10-23)20(25)26-4)14-21(3,15-27)17-5-7-18(22)8-6-17/h5-8,13,15,19H,9-12,14H2,1-4H3.
What are the key properties of methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate?
methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(4-fluorophenyl)-2,6-dimethyl-7-sulfanylidenehept-2-en-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142475375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).