N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide

C28H27N5O2S — CID 56934858

IUPACN-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H27N5O2S/c34-23(30-24-19-11-16-10-17(13-19)14-20(24)12-16)15-36-28-29-22-9-5-4-8-21(22)26-31-27(35)25(32-33(26)28)18-6-2-1-3-7-18/h1-9,16-17,19-20,24H,10-15H2,(H,30,34)
InChIKeyXBORLWUTFOPFBS-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.34
Rot. Bonds5

About N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide

N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide (PubChem CID 56934858) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
PubChem CID56934858
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC NameN-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H27N5O2S/c34-23(30-24-19-11-16-10-17(13-19)14-20(24)12-16)15-36-28-29-22-9-5-4-8-21(22)26-31-27(35)25(32-33(26)28)18-6-2-1-3-7-18/h1-9,16-17,19-20,24H,10-15H2,(H,30,34)
InChIKeyXBORLWUTFOPFBS-UHFFFAOYSA-N
XLogP4.34
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide (CID 56934858) is N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide is O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The InChIKey is XBORLWUTFOPFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c34-23(30-24-19-11-16-10-17(13-19)14-20(24)12-16)15-36-28-29-22-9-5-4-8-21(22)26-31-27(35)25(32-33(26)28)18-6-2-1-3-7-18/h1-9,16-17,19-20,24H,10-15H2,(H,30,34).
What are the key properties of N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 56934858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).