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

C19H21N7OS2 — CID 2893260

IUPAC2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C19H21N7OS2/c1-5-13(16(27)21-19-25-23-17(29-19)10(2)3)28-18-20-15-14(22-24-18)11-8-6-7-9-12(11)26(15)4/h6-10,13H,5H2,1-4H3,(H,21,25,27)
InChIKeyRWYPVKVSHDROGP-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.00
Rot. Bonds6

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

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 2893260) 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-propan-2-yl-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-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID2893260
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-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C19H21N7OS2/c1-5-13(16(27)21-19-25-23-17(29-19)10(2)3)28-18-20-15-14(22-24-18)11-8-6-7-9-12(11)26(15)4/h6-10,13H,5H2,1-4H3,(H,21,25,27)
InChIKeyRWYPVKVSHDROGP-UHFFFAOYSA-N
XLogP4.00
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.00
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-propan-2-yl-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-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 2893260) is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is RWYPVKVSHDROGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS2/c1-5-13(16(27)21-19-25-23-17(29-19)10(2)3)28-18-20-15-14(22-24-18)11-8-6-7-9-12(11)26(15)4/h6-10,13H,5H2,1-4H3,(H,21,25,27).
What are the key properties of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 427.56 g/mol, XLogP of 4.00, 6 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-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 2893260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).