N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C24H28N6O2S — CID 17426421

About N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 17426421) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• PubChem CID: 17426421
• Molecular Formula: C24H28N6O2S
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.20
• IUPAC Name: N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• SMILES: CCn1c2ccccc2c2nnc(SCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)nc21
• InChI: InChI=1S/C24H28N6O2S/c1-2-30-18-6-4-3-5-17(18)20-21(30)26-23(29-28-20)33-13-19(31)25-22(32)27-24-10-14-7-15(11-24)9-16(8-14)12-24/h3-6,14-16H,2,7-13H2,1H3,(H2,25,27,31,32)
• InChIKey: QRBSFCMIMZSHRM-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 17426421) is N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCn1c2ccccc2c2nnc(SCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)nc21.

What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The InChIKey is QRBSFCMIMZSHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-2-30-18-6-4-3-5-17(18)20-21(30)26-23(29-28-20)33-13-19(31)25-22(32)27-24-10-14-7-15(11-24)9-16(8-14)12-24/h3-6,14-16H,2,7-13H2,1H3,(H2,25,27,31,32).

What are the key properties of N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 464.60 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17426421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).