1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C26H27N5O3S — CID 55634947

About 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55634947) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 55634947
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(C(O)c4ccccc4)CC3)nnc12
• InChI: InChI=1S/C26H27N5O3S/c1-2-14-30-24(34)20-10-6-7-11-21(20)31-25(30)27-28-26(31)35-17-22(32)29-15-12-19(13-16-29)23(33)18-8-4-3-5-9-18/h2-11,19,23,33H,1,12-17H2
• InChIKey: LDTAPPXFKSZQLB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 92.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55634947) is 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(C(O)c4ccccc4)CC3)nnc12.

What is the InChIKey of 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

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

What are the key properties of 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 489.60 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55634947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).