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

C20H20N6O2S — CID 6418358

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESC=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3cc(C)on3)nc21
InChIInChI=1S/C20H20N6O2S/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/h4,6-9,11,15H,1,5,10H2,2-3H3,(H,21,25,27)
InChIKeyFPQDIDDPOLHMKW-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.97
Rot. Bonds7

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]butanamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (PubChem CID 6418358) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 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]butanamide.

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]butanamide
PubChem CID6418358
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
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]butanamide
SMILESC=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3cc(C)on3)nc21
InChIInChI=1S/C20H20N6O2S/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/h4,6-9,11,15H,1,5,10H2,2-3H3,(H,21,25,27)
InChIKeyFPQDIDDPOLHMKW-UHFFFAOYSA-N
XLogP3.97
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]butanamide?
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]butanamide (CID 6418358) 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]butanamide.
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]butanamide?
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]butanamide is C=CCn1c2ccccc2c2nnc(SC(CC)C(=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]butanamide?
The InChIKey is FPQDIDDPOLHMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/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/h4,6-9,11,15H,1,5,10H2,2-3H3,(H,21,25,27).
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]butanamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide has a molecular weight of 408.49 g/mol, XLogP of 3.97, 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-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 6418358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).