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

C19H23N5O4S2 — CID 2566851

IUPAC2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1OC
InChIInChI=1S/C19H23N5O4S2/c1-19(2,3)15-16(26)24-17(22-21-15)30-18(23-24)29-10-14(25)20-9-11-6-7-12(27-4)13(8-11)28-5/h6-8H,9-10H2,1-5H3,(H,20,25)
InChIKeyRNSCVSLLNHGPKM-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.27
Rot. Bonds7

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

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 2566851) has the molecular formula C19H23N5O4S2 and a molecular weight of 449.56 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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID2566851
Molecular FormulaC19H23N5O4S2
Molecular Weight449.56 g/mol
Exact Mass449.12
IUPAC Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1OC
InChIInChI=1S/C19H23N5O4S2/c1-19(2,3)15-16(26)24-17(22-21-15)30-18(23-24)29-10-14(25)20-9-11-6-7-12(27-4)13(8-11)28-5/h6-8H,9-10H2,1-5H3,(H,20,25)
InChIKeyRNSCVSLLNHGPKM-UHFFFAOYSA-N
XLogP2.27
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(4-methoxybenzyl)-2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio]acetamide
CID 135416764
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
N-homoveratryl-2-[(4-keto-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)thio]acetamide
CID 16807621
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-acetamide
CID 135450646
N-[4-Acetyl-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 3124119
N-[4-acetyl-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 3154248
N-{4-acetyl-5-[3,4-bis(benzyloxy)phenyl]-4,5-dihydro-1,3,4-thiadiazol-2-yl}acetamide
CID 4610914
2-[(4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide
CID 2110649
N-{4-acetyl-5-[4-(benzyloxy)-3-methoxyphenyl]-4,5-dihydro-1,3,4-thiadiazol-2-yl}acetamide
CID 2918888
N-[4-acetyl-5-(3,4-dimethoxyphenyl)-5-methyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 3152388
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
CID 5056283
2-((4-amino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 7196818

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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 2566851) is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1OC.
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-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is RNSCVSLLNHGPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S2/c1-19(2,3)15-16(26)24-17(22-21-15)30-18(23-24)29-10-14(25)20-9-11-6-7-12(27-4)13(8-11)28-5/h6-8H,9-10H2,1-5H3,(H,20,25).
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-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2566851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).