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

C20H26N4O5S3 — CID 41081972

IUPACN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N4O5S3/c1-23-19(16-7-9-31(26,27)13-16)21-22-20(23)30-12-18(25)24(11-15-5-3-2-4-6-15)17-8-10-32(28,29)14-17/h2-6,16-17H,7-14H2,1H3/t16-,17+/m0/s1
InChIKeyYBBQFMGZXHNGET-DLBZAZTESA-N
MW498.65 g/mol
LogP1.03
Rot. Bonds7

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

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41081972) has the molecular formula C20H26N4O5S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41081972
Molecular FormulaC20H26N4O5S3
Molecular Weight498.65 g/mol
Exact Mass498.11
IUPAC NameN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N4O5S3/c1-23-19(16-7-9-31(26,27)13-16)21-22-20(23)30-12-18(25)24(11-15-5-3-2-4-6-15)17-8-10-32(28,29)14-17/h2-6,16-17H,7-14H2,1H3/t16-,17+/m0/s1
InChIKeyYBBQFMGZXHNGET-DLBZAZTESA-N
XLogP1.03
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-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-benzyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17430117
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184824
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 41143927
N-benzyl-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9373620
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 41014358
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4833343
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 4535681
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 46659929
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601522
N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24671505
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 41081842

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41081972) is N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YBBQFMGZXHNGET-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26N4O5S3/c1-23-19(16-7-9-31(26,27)13-16)21-22-20(23)30-12-18(25)24(11-15-5-3-2-4-6-15)17-8-10-32(28,29)14-17/h2-6,16-17H,7-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 498.65 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41081972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).