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

C18H19N7OS2 — CID 6406931

IUPAC(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C18H19N7OS2/c1-4-13(16(26)20-18-23-21-10(3)27-18)28-17-19-15-14(22-24-17)11-8-6-7-9-12(11)25(15)5-2/h6-9,13H,4-5H2,1-3H3,(H,20,23,26)/t13-/m0/s1
InChIKeyYWZYYBXRNGIHIJ-ZDUSSCGKSA-N
MW413.53 g/mol
LogP3.67
Rot. Bonds6

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

(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 6406931) has the molecular formula C18H19N7OS2 and a molecular weight of 413.53 g/mol. Its IUPAC name is (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID6406931
Molecular FormulaC18H19N7OS2
Molecular Weight413.53 g/mol
Exact Mass413.11
IUPAC Name(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C18H19N7OS2/c1-4-13(16(26)20-18-23-21-10(3)27-18)28-17-19-15-14(22-24-17)11-8-6-7-9-12(11)25(15)5-2/h6-9,13H,4-5H2,1-3H3,(H,20,23,26)/t13-/m0/s1
InChIKeyYWZYYBXRNGIHIJ-ZDUSSCGKSA-N
XLogP3.67
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-2-pyridinyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 23885624
(2R)-N-(1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6403616
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]butanamide
CID 6412619
N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2894400
ethyl 2-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5287137
ethyl 4-methyl-2-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
CID 6410355
(2R)-N-(4-acetamidophenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6407728
(2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 41326992
N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 23857931
N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6414640
(2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6401826
(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide
CID 7262765

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-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (CID 6406931) is (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-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-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1nnc(C)s1.
What is the InChIKey of (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is YWZYYBXRNGIHIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N7OS2/c1-4-13(16(26)20-18-23-21-10(3)27-18)28-17-19-15-14(22-24-17)11-8-6-7-9-12(11)25(15)5-2/h6-9,13H,4-5H2,1-3H3,(H,20,23,26)/t13-/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-1,3,4-thiadiazol-2-yl)butanamide?
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 413.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 6406931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).