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

C19H20N6O2S — CID 7027852

IUPAC(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C19H20N6O2S/c1-4-14(18(26)20-15-10-11(3)27-24-15)28-19-21-17-16(22-23-19)12-8-6-7-9-13(12)25(17)5-2/h6-10,14H,4-5H2,1-3H3,(H,20,24,26)/t14-/m0/s1
InChIKeyCVWUWQOWATVAHW-AWEZNQCLSA-N
MW396.48 g/mol
LogP3.81
Rot. Bonds6

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

(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 7027852) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID7027852
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C19H20N6O2S/c1-4-14(18(26)20-15-10-11(3)27-24-15)28-19-21-17-16(22-23-19)12-8-6-7-9-13(12)25(17)5-2/h6-10,14H,4-5H2,1-3H3,(H,20,24,26)/t14-/m0/s1
InChIKeyCVWUWQOWATVAHW-AWEZNQCLSA-N
XLogP3.81
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 7027852) is (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1cc(C)on1.
What is the InChIKey of (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is CVWUWQOWATVAHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-4-14(18(26)20-15-10-11(3)27-24-15)28-19-21-17-16(22-23-19)12-8-6-7-9-13(12)25(17)5-2/h6-10,14H,4-5H2,1-3H3,(H,20,24,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 396.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 7027852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).