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

C17H19N5O4S2 — CID 16807621

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1OC
InChIInChI=1S/C17H19N5O4S2/c1-10-15(24)22-16(20-19-10)28-17(21-22)27-9-14(23)18-7-6-11-4-5-12(25-2)13(8-11)26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,23)
InChIKeyYAYCNHIPRYUGGV-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.32
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (PubChem CID 16807621) has the molecular formula C17H19N5O4S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
PubChem CID16807621
Molecular FormulaC17H19N5O4S2
Molecular Weight421.50 g/mol
Exact Mass421.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1OC
InChIInChI=1S/C17H19N5O4S2/c1-10-15(24)22-16(20-19-10)28-17(21-22)27-9-14(23)18-7-6-11-4-5-12(25-2)13(8-11)26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,23)
InChIKeyYAYCNHIPRYUGGV-UHFFFAOYSA-N
XLogP1.32
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(2-Amino-6-hydroxy-pyrimidin-4-ylsulfanyl)-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-acetamide
CID 651881
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1073906
N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 2215518
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
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-acetamide
CID 135450646
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135454519
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-2-propylimino-1,3-thiazolidin-5-yl)acetamide
CID 135499006
2-((5-acetamido-1,3,4-thiadiazol-2-yl)thio)-N-(3,4-dimethoxyphenethyl)acetamide
CID 2181028
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-hydroxy-5-isopropyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 1073930
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-hydroxy-6-oxo-5-propyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 652922
(Z)-N-(3,4-dimethoxyphenethyl)-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
CID 2938392
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 2998820

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (CID 16807621) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The InChIKey is YAYCNHIPRYUGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S2/c1-10-15(24)22-16(20-19-10)28-17(21-22)27-9-14(23)18-7-6-11-4-5-12(25-2)13(8-11)26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 16807621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).