methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

C23H26FN3O5S — CID 5092389

IUPACmethyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=O)C3SCCN3C(=O)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C23H26FN3O5S/c1-31-23(30)19-8-7-18(32-19)15-25-9-2-10-26(12-11-25)21(29)22-27(13-14-33-22)20(28)16-3-5-17(24)6-4-16/h3-8,22H,2,9-15H2,1H3
InChIKeyYANPGVVLURMYCY-UHFFFAOYSA-N
MW475.54 g/mol
LogP2.45
Rot. Bonds5

About methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 5092389) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID5092389
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Namemethyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=O)C3SCCN3C(=O)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C23H26FN3O5S/c1-31-23(30)19-8-7-18(32-19)15-25-9-2-10-26(12-11-25)21(29)22-27(13-14-33-22)20(28)16-3-5-17(24)6-4-16/h3-8,22H,2,9-15H2,1H3
InChIKeyYANPGVVLURMYCY-UHFFFAOYSA-N
XLogP2.45
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

[3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23963076
methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3345183
methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3826893
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
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 56884158
methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3868570
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
methyl 5-[[4-[2-(benzenecarbonothioylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3705038
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-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (CID 5092389) is methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCCN(C(=O)C3SCCN3C(=O)c3ccc(F)cc3)CC2)o1.
What is the InChIKey of methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is YANPGVVLURMYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-31-23(30)19-8-7-18(32-19)15-25-9-2-10-26(12-11-25)21(29)22-27(13-14-33-22)20(28)16-3-5-17(24)6-4-16/h3-8,22H,2,9-15H2,1H3.
What are the key properties of methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 5092389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).