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

C20H22N6O2S — CID 2913979

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESCCCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3cc(C)on3)nc21
InChIInChI=1S/C20H22N6O2S/c1-4-10-26-14-9-7-6-8-13(14)17-18(26)22-20(24-23-17)29-15(5-2)19(27)21-16-11-12(3)28-25-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,25,27)
InChIKeyHBHJIIBJGNCVLM-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.20
Rot. Bonds7

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

N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (PubChem CID 2913979) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
PubChem CID2913979
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESCCCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3cc(C)on3)nc21
InChIInChI=1S/C20H22N6O2S/c1-4-10-26-14-9-7-6-8-13(14)17-18(26)22-20(24-23-17)29-15(5-2)19(27)21-16-11-12(3)28-25-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,25,27)
InChIKeyHBHJIIBJGNCVLM-UHFFFAOYSA-N
XLogP4.20
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(1,2-Oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539748
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
3-[3-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propyl]-1H-benzimidazol-2-one
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N-(5-methyl-1,2-oxazol-3-yl)-2-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}sulfanyl)acetamide
CID 1173303
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 2889736
2-[(5-allyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 2889918
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]thio}acetamide
CID 2894008
N-Cyclopentyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3151833
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 650356
N-(5-Methyl-isoxazol-3-yl)-2-(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetamide
CID 654574
2-{1-[2-(3,5-Dimethyl-piperidin-1-yl)-2-oxo-ethyl]-1H-benzoimidazol-2-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 655856
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]butanamide
CID 2893260

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (CID 2913979) is N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is CCCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3cc(C)on3)nc21.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The InChIKey is HBHJIIBJGNCVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-4-10-26-14-9-7-6-8-13(14)17-18(26)22-20(24-23-17)29-15(5-2)19(27)21-16-11-12(3)28-25-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,25,27).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide has a molecular weight of 410.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 2913979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).