N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

C26H25N5OS — CID 2894400

About N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (PubChem CID 2894400) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
• PubChem CID: 2894400
• Molecular Formula: C26H25N5OS
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.18
• IUPAC Name: N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
• SMILES: CCCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3cccc4ccccc34)nc21
• InChI: InChI=1S/C26H25N5OS/c1-3-16-31-21-15-8-7-13-19(21)23-24(31)28-26(30-29-23)33-22(4-2)25(32)27-20-14-9-11-17-10-5-6-12-18(17)20/h5-15,22H,3-4,16H2,1-2H3,(H,27,32)
• InChIKey: IJHKWUGZVFFIJB-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (CID 2894400) is N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.

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

The canonical SMILES for N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is CCCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3cccc4ccccc34)nc21.

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

The InChIKey is IJHKWUGZVFFIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-3-16-31-21-15-8-7-13-19(21)23-24(31)28-26(30-29-23)33-22(4-2)25(32)27-20-14-9-11-17-10-5-6-12-18(17)20/h5-15,22H,3-4,16H2,1-2H3,(H,27,32).

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

N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide has a molecular weight of 455.59 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 2894400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).