(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide

C21H20N6O2S — CID 51389170

IUPAC(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
SMILESCC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H20N6O2S/c1-3-17(20(29)23-14-10-8-13(9-11-14)22-12(2)28)30-21-25-19-18(26-27-21)15-6-4-5-7-16(15)24-19/h4-11,17H,3H2,1-2H3,(H,22,28)(H,23,29)(H,24,25,27)/t17-/m1/s1
InChIKeyARTFBCCKCKYKLC-QGZVFWFLSA-N
MW420.50 g/mol
LogP3.97
Rot. Bonds6

About (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide

(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide (PubChem CID 51389170) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
PubChem CID51389170
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
SMILESCC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H20N6O2S/c1-3-17(20(29)23-14-10-8-13(9-11-14)22-12(2)28)30-21-25-19-18(26-27-21)15-6-4-5-7-16(15)24-19/h4-11,17H,3H2,1-2H3,(H,22,28)(H,23,29)(H,24,25,27)/t17-/m1/s1
InChIKeyARTFBCCKCKYKLC-QGZVFWFLSA-N
XLogP3.97
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23743121
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23858565
N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 70963941
N-pyridin-2-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23914439
2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide
CID 23942416
(2R)-N-(4-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 8916421
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6403704
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23998335
N-[4-(acetylsulfamoyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 25049190
1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 118222002
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6407729
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The IUPAC name of (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide (CID 51389170) is (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide.
What is the SMILES notation for (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The canonical SMILES for (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide is CC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The InChIKey is ARTFBCCKCKYKLC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-3-17(20(29)23-14-10-8-13(9-11-14)22-12(2)28)30-21-25-19-18(26-27-21)15-6-4-5-7-16(15)24-19/h4-11,17H,3H2,1-2H3,(H,22,28)(H,23,29)(H,24,25,27)/t17-/m1/s1.
What are the key properties of (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide has a molecular weight of 420.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide is sourced from PubChem (CID 51389170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).