5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one

C26H26N6O4S — CID 6413510

IUPAC5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)N1CCC(N2CC(COc3ccccc3)OC2=O)CC1
InChIInChI=1S/C26H26N6O4S/c33-22(16-37-25-28-24-23(29-30-25)20-8-4-5-9-21(20)27-24)31-12-10-17(11-13-31)32-14-19(36-26(32)34)15-35-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2,(H,27,28,30)
InChIKeyRCASRPIYTUPKSA-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.49
Rot. Bonds7

About 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one

5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 6413510) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID6413510
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Name5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)N1CCC(N2CC(COc3ccccc3)OC2=O)CC1
InChIInChI=1S/C26H26N6O4S/c33-22(16-37-25-28-24-23(29-30-25)20-8-4-5-9-21(20)27-24)31-12-10-17(11-13-31)32-14-19(36-26(32)34)15-35-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2,(H,27,28,30)
InChIKeyRCASRPIYTUPKSA-UHFFFAOYSA-N
XLogP3.49
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one (CID 6413510) is 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one is O=C(CSc1nnc2c(n1)[nH]c1ccccc12)N1CCC(N2CC(COc3ccccc3)OC2=O)CC1.
What is the InChIKey of 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is RCASRPIYTUPKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S/c33-22(16-37-25-28-24-23(29-30-25)20-8-4-5-9-21(20)27-24)31-12-10-17(11-13-31)32-14-19(36-26(32)34)15-35-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2,(H,27,28,30).
What are the key properties of 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 518.60 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 6413510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).