2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

C19H21N7OS2 — CID 2893833

IUPAC2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1
InChIInChI=1S/C19H21N7OS2/c1-4-8-14-22-24-19(29-14)21-17(27)13(5-2)28-18-20-16-15(23-25-18)11-9-6-7-10-12(11)26(16)3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,21,24,27)
InChIKeyGKJCDTHMORIEBF-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.83
Rot. Bonds7

About 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 2893833) has the molecular formula C19H21N7OS2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID2893833
Molecular FormulaC19H21N7OS2
Molecular Weight427.56 g/mol
Exact Mass427.12
IUPAC Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1
InChIInChI=1S/C19H21N7OS2/c1-4-8-14-22-24-19(29-14)21-17(27)13(5-2)28-18-20-16-15(23-25-18)11-9-6-7-10-12(11)26(16)3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,21,24,27)
InChIKeyGKJCDTHMORIEBF-UHFFFAOYSA-N
XLogP3.83
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 2893833) is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is GKJCDTHMORIEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS2/c1-4-8-14-22-24-19(29-14)21-17(27)13(5-2)28-18-20-16-15(23-25-18)11-9-6-7-10-12(11)26(16)3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,21,24,27).
What are the key properties of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 427.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 2893833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).