N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26N4O4S2 — CID 42983890

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1OCc1nnc(SCC(=O)NC2(C)CCS(=O)(=O)C2)n1-c1ccccc1
InChIInChI=1S/C23H26N4O4S2/c1-17-8-6-7-11-19(17)31-14-20-25-26-22(27(20)18-9-4-3-5-10-18)32-15-21(28)24-23(2)12-13-33(29,30)16-23/h3-11H,12-16H2,1-2H3,(H,24,28)
InChIKeyJFKYKDWGLRPCGD-UHFFFAOYSA-N
MW486.62 g/mol
LogP2.94
Rot. Bonds8

About N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42983890) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42983890
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1OCc1nnc(SCC(=O)NC2(C)CCS(=O)(=O)C2)n1-c1ccccc1
InChIInChI=1S/C23H26N4O4S2/c1-17-8-6-7-11-19(17)31-14-20-25-26-22(27(20)18-9-4-3-5-10-18)32-15-21(28)24-23(2)12-13-33(29,30)16-23/h3-11H,12-16H2,1-2H3,(H,24,28)
InChIKeyJFKYKDWGLRPCGD-UHFFFAOYSA-N
XLogP2.94
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
2-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 8889150
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1154751
4-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2525014
N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29383219
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138427
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 37018549
N-(2-fluoro-4-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35605936
1-(azepan-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34246908
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4884261
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37284662
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42983890) is N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1OCc1nnc(SCC(=O)NC2(C)CCS(=O)(=O)C2)n1-c1ccccc1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JFKYKDWGLRPCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-17-8-6-7-11-19(17)31-14-20-25-26-22(27(20)18-9-4-3-5-10-18)32-15-21(28)24-23(2)12-13-33(29,30)16-23/h3-11H,12-16H2,1-2H3,(H,24,28).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 486.62 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42983890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).