methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

C21H26FN3O3S — CID 3826893

IUPACmethyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=S)NC(C)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C21H26FN3O3S/c1-15(16-4-6-17(22)7-5-16)23-21(29)25-11-3-10-24(12-13-25)14-18-8-9-19(28-18)20(26)27-2/h4-9,15H,3,10-14H2,1-2H3,(H,23,29)
InChIKeyHDEYOVXHQMGBCQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.35
Rot. Bonds5

About methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 3826893) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID3826893
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Namemethyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=S)NC(C)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C21H26FN3O3S/c1-15(16-4-6-17(22)7-5-16)23-21(29)25-11-3-10-24(12-13-25)14-18-8-9-19(28-18)20(26)27-2/h4-9,15H,3,10-14H2,1-2H3,(H,23,29)
InChIKeyHDEYOVXHQMGBCQ-UHFFFAOYSA-N
XLogP3.35
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
methyl 5-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 78877473
N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
CID 23739841
methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 5092389
methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3868570
methyl 5-[[4-[2-(benzenecarbonothioylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3705038
methyl 5-[[4-(1-aminoethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 63596044
methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3345183
methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3868569
methyl 5-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 9436318
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid
CID 71784907

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (CID 3826893) is methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCCN(C(=S)NC(C)c3ccc(F)cc3)CC2)o1.
What is the InChIKey of methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is HDEYOVXHQMGBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-15(16-4-6-17(22)7-5-16)23-21(29)25-11-3-10-24(12-13-25)14-18-8-9-19(28-18)20(26)27-2/h4-9,15H,3,10-14H2,1-2H3,(H,23,29).
What are the key properties of methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3826893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).