5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

C28H37N5O5S — CID 46903098

IUPAC5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
SMILESCOCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)C(C(C)C)C2=O)nn1
InChIInChI=1S/C28H37N5O5S/c1-21(2)27-28(34)31(18-26-19-32(30-29-26)13-15-38-20-37-4)14-16-39(35,36)33(27)17-23-7-11-25(12-8-23)24-9-5-22(3)6-10-24/h5-12,19,21,27H,13-18,20H2,1-4H3
InChIKeyZOQVYSYIXHNJIG-UHFFFAOYSA-N
MW555.70 g/mol
LogP3.07
Rot. Bonds11

About 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46903098) has the molecular formula C28H37N5O5S and a molecular weight of 555.70 g/mol. Its IUPAC name is 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
PubChem CID46903098
Molecular FormulaC28H37N5O5S
Molecular Weight555.70 g/mol
Exact Mass555.25
IUPAC Name5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
SMILESCOCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)C(C(C)C)C2=O)nn1
InChIInChI=1S/C28H37N5O5S/c1-21(2)27-28(34)31(18-26-19-32(30-29-26)13-15-38-20-37-4)14-16-39(35,36)33(27)17-23-7-11-25(12-8-23)24-9-5-22(3)6-10-24/h5-12,19,21,27H,13-18,20H2,1-4H3
InChIKeyZOQVYSYIXHNJIG-UHFFFAOYSA-N
XLogP3.07
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The IUPAC name of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46903098) is 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)C(C(C)C)C2=O)nn1.
What is the InChIKey of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The InChIKey is ZOQVYSYIXHNJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5S/c1-21(2)27-28(34)31(18-26-19-32(30-29-26)13-15-38-20-37-4)14-16-39(35,36)33(27)17-23-7-11-25(12-8-23)24-9-5-22(3)6-10-24/h5-12,19,21,27H,13-18,20H2,1-4H3.
What are the key properties of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one has a molecular weight of 555.70 g/mol, XLogP of 3.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).