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

C18H21N5O2S2 — CID 7520074

IUPAC2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C18H21N5O2S2/c1-5-11-6-8-12(9-7-11)19-13(24)10-26-17-22-23-15(25)14(18(2,3)4)20-21-16(23)27-17/h6-9H,5,10H2,1-4H3,(H,19,24)
InChIKeyPVMGMUYEHHEIRS-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.14
Rot. Bonds5

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

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 7520074) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 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-(4-ethylphenyl)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-(4-ethylphenyl)acetamide
PubChem CID7520074
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C18H21N5O2S2/c1-5-11-6-8-12(9-7-11)19-13(24)10-26-17-22-23-15(25)14(18(2,3)4)20-21-16(23)27-17/h6-9H,5,10H2,1-4H3,(H,19,24)
InChIKeyPVMGMUYEHHEIRS-UHFFFAOYSA-N
XLogP3.14
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(4-ethylphenyl)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-(4-ethylphenyl)acetamide (CID 7520074) is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-ethylphenyl)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-(4-ethylphenyl)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-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1.
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-(4-ethylphenyl)acetamide?
The InChIKey is PVMGMUYEHHEIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-5-11-6-8-12(9-7-11)19-13(24)10-26-17-22-23-15(25)14(18(2,3)4)20-21-16(23)27-17/h6-9H,5,10H2,1-4H3,(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-(4-ethylphenyl)acetamide?
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 403.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-ethylphenyl)acetamide is sourced from PubChem (CID 7520074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).