methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate

C24H28FN5O5S — CID 156602680

IUPACmethyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1
InChIInChI=1S/C24H28FN5O5S/c1-34-22-9-5-19(6-10-22)14-29-15-21(26-27-29)16-30-23(24(31)35-2)17-28(11-12-36(30,32)33)13-18-3-7-20(25)8-4-18/h3-10,15,23H,11-14,16-17H2,1-2H3
InChIKeyALXXGFINUZTKFN-UHFFFAOYSA-N
MW517.58 g/mol
LogP1.66
Rot. Bonds8

About methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate

methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate (PubChem CID 156602680) has the molecular formula C24H28FN5O5S and a molecular weight of 517.58 g/mol. Its IUPAC name is methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate
PubChem CID156602680
Molecular FormulaC24H28FN5O5S
Molecular Weight517.58 g/mol
Exact Mass517.18
IUPAC Namemethyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1
InChIInChI=1S/C24H28FN5O5S/c1-34-22-9-5-19(6-10-22)14-29-15-21(26-27-29)16-30-23(24(31)35-2)17-28(11-12-36(30,32)33)13-18-3-7-20(25)8-4-18/h3-10,15,23H,11-14,16-17H2,1-2H3
InChIKeyALXXGFINUZTKFN-UHFFFAOYSA-N
XLogP1.66
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate?
The IUPAC name of methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate (CID 156602680) is methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate?
The canonical SMILES for methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate is COC(=O)C1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1.
What is the InChIKey of methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate?
The InChIKey is ALXXGFINUZTKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5S/c1-34-22-9-5-19(6-10-22)14-29-15-21(26-27-29)16-30-23(24(31)35-2)17-28(11-12-36(30,32)33)13-18-3-7-20(25)8-4-18/h3-10,15,23H,11-14,16-17H2,1-2H3.
What are the key properties of methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate?
methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate has a molecular weight of 517.58 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate is sourced from PubChem (CID 156602680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).