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

C24H23N7OS2 — CID 2945068

IUPAC2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide
SMILESCCCCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21
InChIInChI=1S/C24H23N7OS2/c1-2-3-13-31-19-12-8-7-11-17(19)21-22(31)26-24(30-28-21)34-15-20(32)25-23-29-27-18(14-33-23)16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,25,29,32)
InChIKeyVWIVVYLFOLDUDZ-UHFFFAOYSA-N
MW489.63 g/mol
LogP4.49
Rot. Bonds7

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

2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide (PubChem CID 2945068) has the molecular formula C24H23N7OS2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 2-[(5-butyl-[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-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide
PubChem CID2945068
Molecular FormulaC24H23N7OS2
Molecular Weight489.63 g/mol
Exact Mass489.14
IUPAC Name2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide
SMILESCCCCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21
InChIInChI=1S/C24H23N7OS2/c1-2-3-13-31-19-12-8-7-11-17(19)21-22(31)26-24(30-28-21)34-15-20(32)25-23-29-27-18(14-33-23)16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,25,29,32)
InChIKeyVWIVVYLFOLDUDZ-UHFFFAOYSA-N
XLogP4.49
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-[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-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide (CID 2945068) is 2-[(5-butyl-[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-butyl-[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-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide is CCCCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21.
What is the InChIKey of 2-[(5-butyl-[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 VWIVVYLFOLDUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS2/c1-2-3-13-31-19-12-8-7-11-17(19)21-22(31)26-24(30-28-21)34-15-20(32)25-23-29-27-18(14-33-23)16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,25,29,32).
What are the key properties of 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)acetamide?
2-[(5-butyl-[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 489.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-[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 2945068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).