methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

C21H23F3N2O4S — CID 3758831

IUPACmethyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=O)Cc3cccc(SC(F)(F)F)c3)CC2)o1
InChIInChI=1S/C21H23F3N2O4S/c1-29-20(28)18-7-6-16(30-18)14-25-8-3-9-26(11-10-25)19(27)13-15-4-2-5-17(12-15)31-21(22,23)24/h2,4-7,12H,3,8-11,13-14H2,1H3
InChIKeyRJYALBVDJUHDJD-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.96
Rot. Bonds6

About methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 3758831) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID3758831
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Namemethyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=O)Cc3cccc(SC(F)(F)F)c3)CC2)o1
InChIInChI=1S/C21H23F3N2O4S/c1-29-20(28)18-7-6-16(30-18)14-25-8-3-9-26(11-10-25)19(27)13-15-4-2-5-17(12-15)31-21(22,23)24/h2,4-7,12H,3,8-11,13-14H2,1H3
InChIKeyRJYALBVDJUHDJD-UHFFFAOYSA-N
XLogP3.96
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3671639
2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 138386689
methyl 5-[[4-[2-(benzenecarbonothioylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3705038
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide
CID 3692236
2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134706431
methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3753076
methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3345183
methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3868570
methyl 5-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 78877473
methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3750382
methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3826893

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (CID 3758831) is methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCCN(C(=O)Cc3cccc(SC(F)(F)F)c3)CC2)o1.
What is the InChIKey of methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is RJYALBVDJUHDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-29-20(28)18-7-6-16(30-18)14-25-8-3-9-26(11-10-25)19(27)13-15-4-2-5-17(12-15)31-21(22,23)24/h2,4-7,12H,3,8-11,13-14H2,1H3.
What are the key properties of methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 456.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3758831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).