2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide

C21H17N7OS2 — CID 2945992

IUPAC2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide
SMILESCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21
InChIInChI=1S/C21H17N7OS2/c1-28-16-10-6-5-9-14(16)18-19(28)23-21(27-25-18)31-12-17(29)22-20-26-24-15(11-30-20)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,22,26,29)
InChIKeyURQKMDCSNHEODB-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.23
Rot. Bonds4

About 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide (PubChem CID 2945992) has the molecular formula C21H17N7OS2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide
PubChem CID2945992
Molecular FormulaC21H17N7OS2
Molecular Weight447.55 g/mol
Exact Mass447.09
IUPAC Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide
SMILESCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21
InChIInChI=1S/C21H17N7OS2/c1-28-16-10-6-5-9-14(16)18-19(28)23-21(27-25-18)31-12-17(29)22-20-26-24-15(11-30-20)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,22,26,29)
InChIKeyURQKMDCSNHEODB-UHFFFAOYSA-N
XLogP3.23
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide (CID 2945992) is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide is Cn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide?
The InChIKey is URQKMDCSNHEODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7OS2/c1-28-16-10-6-5-9-14(16)18-19(28)23-21(27-25-18)31-12-17(29)22-20-26-24-15(11-30-20)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,22,26,29).
What are the key properties of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide?
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide has a molecular weight of 447.55 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide is sourced from PubChem (CID 2945992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).