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

C19H23N5O2S2 — CID 659611

IUPAC2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1)c1ccccc1
InChIInChI=1S/C19H23N5O2S2/c1-12(2)23(13-9-7-6-8-10-13)14(25)11-27-18-22-24-16(26)15(19(3,4)5)20-21-17(24)28-18/h6-10,12H,11H2,1-5H3
InChIKeyMAEGGQDITFTCOI-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.38
Rot. Bonds5

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

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 659611) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 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-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID659611
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1)c1ccccc1
InChIInChI=1S/C19H23N5O2S2/c1-12(2)23(13-9-7-6-8-10-13)14(25)11-27-18-22-24-16(26)15(19(3,4)5)20-21-17(24)28-18/h6-10,12H,11H2,1-5H3
InChIKeyMAEGGQDITFTCOI-UHFFFAOYSA-N
XLogP3.38
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.38
H-Bond Donors ≤ 50
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-phenyl-N-propan-2-ylacetamide?
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-phenyl-N-propan-2-ylacetamide (CID 659611) is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
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-phenyl-N-propan-2-ylacetamide?
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-phenyl-N-propan-2-ylacetamide is CC(C)N(C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1)c1ccccc1.
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-phenyl-N-propan-2-ylacetamide?
The InChIKey is MAEGGQDITFTCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-12(2)23(13-9-7-6-8-10-13)14(25)11-27-18-22-24-16(26)15(19(3,4)5)20-21-17(24)28-18/h6-10,12H,11H2,1-5H3.
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-phenyl-N-propan-2-ylacetamide?
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 417.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 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-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 659611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).