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

C18H16N6O2S — CID 2889918

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21
InChIInChI=1S/C18H16N6O2S/c1-3-8-24-13-7-5-4-6-12(13)16-17(24)20-18(22-21-16)27-10-15(25)19-14-9-11(2)26-23-14/h3-7,9H,1,8,10H2,2H3,(H,19,23,25)
InChIKeyYJNJDWQKFPLTLI-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.19
Rot. Bonds6

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

N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 2889918) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID2889918
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21
InChIInChI=1S/C18H16N6O2S/c1-3-8-24-13-7-5-4-6-12(13)16-17(24)20-18(22-21-16)27-10-15(25)19-14-9-11(2)26-23-14/h3-7,9H,1,8,10H2,2H3,(H,19,23,25)
InChIKeyYJNJDWQKFPLTLI-UHFFFAOYSA-N
XLogP3.19
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656a(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
1-[4-(4-Amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204240
N-(5-methyl-1,2-oxazol-3-yl)-2-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}sulfanyl)acetamide
CID 1173303
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
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
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-(5-Methyl-isoxazol-3-yl)-2-(9-propyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-butyramide
CID 2913979
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-(4-imidazo[1,2-b]pyridazin-2-ylphenyl)urea
CID 122181821
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

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 2889918) is N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is YJNJDWQKFPLTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-3-8-24-13-7-5-4-6-12(13)16-17(24)20-18(22-21-16)27-10-15(25)19-14-9-11(2)26-23-14/h3-7,9H,1,8,10H2,2H3,(H,19,23,25).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 380.43 g/mol, XLogP of 3.19, 6 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-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2889918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).