N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide

C19H26N6O3S2 — CID 23854335

IUPACN-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc2[nH]c3nc(SCC(=O)NC(C)(C)C)nnc3c2c1
InChIInChI=1S/C19H26N6O3S2/c1-6-25(7-2)30(27,28)12-8-9-14-13(10-12)16-17(20-14)21-18(24-23-16)29-11-15(26)22-19(3,4)5/h8-10H,6-7,11H2,1-5H3,(H,22,26)(H,20,21,24)
InChIKeyWVBKRYOEYHXJAU-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.54
Rot. Bonds7

About N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (PubChem CID 23854335) has the molecular formula C19H26N6O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
PubChem CID23854335
Molecular FormulaC19H26N6O3S2
Molecular Weight450.59 g/mol
Exact Mass450.15
IUPAC NameN-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc2[nH]c3nc(SCC(=O)NC(C)(C)C)nnc3c2c1
InChIInChI=1S/C19H26N6O3S2/c1-6-25(7-2)30(27,28)12-8-9-14-13(10-12)16-17(20-14)21-18(24-23-16)29-11-15(26)22-19(3,4)5/h8-10H,6-7,11H2,1-5H3,(H,22,26)(H,20,21,24)
InChIKeyWVBKRYOEYHXJAU-UHFFFAOYSA-N
XLogP2.54
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (CID 23854335) is N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is CCN(CC)S(=O)(=O)c1ccc2[nH]c3nc(SCC(=O)NC(C)(C)C)nnc3c2c1.
What is the InChIKey of N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The InChIKey is WVBKRYOEYHXJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S2/c1-6-25(7-2)30(27,28)12-8-9-14-13(10-12)16-17(20-14)21-18(24-23-16)29-11-15(26)22-19(3,4)5/h8-10H,6-7,11H2,1-5H3,(H,22,26)(H,20,21,24).
What are the key properties of N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide has a molecular weight of 450.59 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[8-(diethylsulfamoyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23854335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).