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

C26H33N5O5S — CID 46903093

IUPAC5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one
SMILESCOCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)C(C)C2=O)nn1
InChIInChI=1S/C26H33N5O5S/c1-20-4-8-23(9-5-20)24-10-6-22(7-11-24)16-31-21(2)26(32)29(13-15-37(31,33)34)17-25-18-30(28-27-25)12-14-36-19-35-3/h4-11,18,21H,12-17,19H2,1-3H3
InChIKeyQHWOLFDMQBHRLD-UHFFFAOYSA-N
MW527.65 g/mol
LogP2.44
Rot. Bonds10

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

5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46903093) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one
PubChem CID46903093
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Name5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one
SMILESCOCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)C(C)C2=O)nn1
InChIInChI=1S/C26H33N5O5S/c1-20-4-8-23(9-5-20)24-10-6-22(7-11-24)16-31-21(2)26(32)29(13-15-37(31,33)34)17-25-18-30(28-27-25)12-14-36-19-35-3/h4-11,18,21H,12-17,19H2,1-3H3
InChIKeyQHWOLFDMQBHRLD-UHFFFAOYSA-N
XLogP2.44
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 52.44
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]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The IUPAC name of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46903093) is 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one is COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)C(C)C2=O)nn1.
What is the InChIKey of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The InChIKey is QHWOLFDMQBHRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-20-4-8-23(9-5-20)24-10-6-22(7-11-24)16-31-21(2)26(32)29(13-15-37(31,33)34)17-25-18-30(28-27-25)12-14-36-19-35-3/h4-11,18,21H,12-17,19H2,1-3H3.
What are the key properties of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?
5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 527.65 g/mol, XLogP of 2.44, 10 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]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).