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

C20H23N7OS2 — CID 3142674

IUPAC2-[(5-ethyl-[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(CC)c2n1)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C20H23N7OS2/c1-5-14(17(28)22-20-26-24-18(30-20)11(3)4)29-19-21-16-15(23-25-19)12-9-7-8-10-13(12)27(16)6-2/h7-11,14H,5-6H2,1-4H3,(H,22,26,28)
InChIKeyALKLHVWKNFWGBJ-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.48
Rot. Bonds7

About 2-[(5-ethyl-[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-ethyl-[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 3142674) has the molecular formula C20H23N7OS2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 2-[(5-ethyl-[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-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID3142674
Molecular FormulaC20H23N7OS2
Molecular Weight441.59 g/mol
Exact Mass441.14
IUPAC Name2-[(5-ethyl-[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(CC)c2n1)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C20H23N7OS2/c1-5-14(17(28)22-20-26-24-18(30-20)11(3)4)29-19-21-16-15(23-25-19)12-9-7-8-10-13(12)27(16)6-2/h7-11,14H,5-6H2,1-4H3,(H,22,26,28)
InChIKeyALKLHVWKNFWGBJ-UHFFFAOYSA-N
XLogP4.48
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 618401
(9-Allyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetic acid
CID 3129877
3-[3-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propyl]-1H-benzimidazol-2-one
CID 5310786
N,N-diethyl-2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 2985356
5-Ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2857275
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
ethyl 2-({2-[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 3238672
N-cyclopropyl-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5771026
Ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6401440
N-cyclohexyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401499
N-(2-Fluoro-benzyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 8296949
N-Cyclopropyl-2-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 24792694

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-[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-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 3142674) is 2-[(5-ethyl-[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-ethyl-[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-ethyl-[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(CC)c2n1)C(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of 2-[(5-ethyl-[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 ALKLHVWKNFWGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS2/c1-5-14(17(28)22-20-26-24-18(30-20)11(3)4)29-19-21-16-15(23-25-19)12-9-7-8-10-13(12)27(16)6-2/h7-11,14H,5-6H2,1-4H3,(H,22,26,28).
What are the key properties of 2-[(5-ethyl-[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-ethyl-[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 441.59 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-[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 3142674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).