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

C25H25N7OS2 — CID 6412619

IUPAC2-[(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
SMILESCCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1
InChIInChI=1S/C25H25N7OS2/c1-4-20(23(33)27-24-30-28-18(14-34-24)16-12-10-15(3)11-13-16)35-25-26-22-21(29-31-25)17-8-6-7-9-19(17)32(22)5-2/h6-13,20H,4-5,14H2,1-3H3,(H,27,30,33)
InChIKeyWWHUPVQYWLFGDS-UHFFFAOYSA-N
MW503.66 g/mol
LogP4.80
Rot. Bonds6

About 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

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 (PubChem CID 6412619) has the molecular formula C25H25N7OS2 and a molecular weight of 503.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID6412619
Molecular FormulaC25H25N7OS2
Molecular Weight503.66 g/mol
Exact Mass503.16
IUPAC Name2-[(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
SMILESCCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1
InChIInChI=1S/C25H25N7OS2/c1-4-20(23(33)27-24-30-28-18(14-34-24)16-12-10-15(3)11-13-16)35-25-26-22-21(29-31-25)17-8-6-7-9-19(17)32(22)5-2/h6-13,20H,4-5,14H2,1-3H3,(H,27,30,33)
InChIKeyWWHUPVQYWLFGDS-UHFFFAOYSA-N
XLogP4.80
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]butanamide
CID 1266903
(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
N-(5-chloro-2-pyridinyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 23885624
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
(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-(1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6403616
N-(2-methoxyphenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2938909
(2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6401826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1.
What is the InChIKey of 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?
The InChIKey is WWHUPVQYWLFGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS2/c1-4-20(23(33)27-24-30-28-18(14-34-24)16-12-10-15(3)11-13-16)35-25-26-22-21(29-31-25)17-8-6-7-9-19(17)32(22)5-2/h6-13,20H,4-5,14H2,1-3H3,(H,27,30,33).
What are the key properties of 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?
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 has a molecular weight of 503.66 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6412619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).