2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide

C18H21N5O3S2 — CID 2551679

IUPAC2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1
InChIInChI=1S/C18H21N5O3S2/c1-18(2,3)14-15(25)23-16(21-20-14)28-17(22-23)27-10-13(24)19-9-11-7-5-6-8-12(11)26-4/h5-8H,9-10H2,1-4H3,(H,19,24)
InChIKeyFLYPGOLRUGXKMK-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.26
Rot. Bonds6

About 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 2551679) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID2551679
Molecular FormulaC18H21N5O3S2
Molecular Weight419.53 g/mol
Exact Mass419.11
IUPAC Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1
InChIInChI=1S/C18H21N5O3S2/c1-18(2,3)14-15(25)23-16(21-20-14)28-17(22-23)27-10-13(24)19-9-11-7-5-6-8-12(11)26-4/h5-8H,9-10H2,1-4H3,(H,19,24)
InChIKeyFLYPGOLRUGXKMK-UHFFFAOYSA-N
XLogP2.26
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 2551679) is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1.
What is the InChIKey of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is FLYPGOLRUGXKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c1-18(2,3)14-15(25)23-16(21-20-14)28-17(22-23)27-10-13(24)19-9-11-7-5-6-8-12(11)26-4/h5-8H,9-10H2,1-4H3,(H,19,24).
What are the key properties of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2551679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).