2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

C26H27N5O3S — CID 42658494

About 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 42658494) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
• PubChem CID: 42658494
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
• SMILES: CC(Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)C(=O)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C26H27N5O3S/c1-18(24(32)30-13-11-26(12-14-30)33-15-16-34-26)35-25-27-23-22(28-29-25)20-9-5-6-10-21(20)31(23)17-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3
• InChIKey: YLRYSEUJSUBFAB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 82.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?

The IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 42658494) is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?

The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is CC(Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)C(=O)N1CCC2(CC1)OCCO2.

What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?

The InChIKey is YLRYSEUJSUBFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-18(24(32)30-13-11-26(12-14-30)33-15-16-34-26)35-25-27-23-22(28-29-25)20-9-5-6-10-21(20)31(23)17-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3.

What are the key properties of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 489.60 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 42658494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).