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

C29H29N5O2S — CID 56934859

IUPACN-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nn3c(SCC(=O)NC4C5CC6CC(C5)CC4C6)nc4ccccc4c3nc2=O)cc1
InChIInChI=1S/C29H29N5O2S/c1-16-6-8-19(9-7-16)26-28(36)32-27-22-4-2-3-5-23(22)30-29(34(27)33-26)37-15-24(35)31-25-20-11-17-10-18(13-20)14-21(25)12-17/h2-9,17-18,20-21,25H,10-15H2,1H3,(H,31,35)
InChIKeyGYIKXIUDRUIRDS-UHFFFAOYSA-N
MW511.65 g/mol
LogP4.65
Rot. Bonds5

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

N-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide (PubChem CID 56934859) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide
PubChem CID56934859
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC NameN-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nn3c(SCC(=O)NC4C5CC6CC(C5)CC4C6)nc4ccccc4c3nc2=O)cc1
InChIInChI=1S/C29H29N5O2S/c1-16-6-8-19(9-7-16)26-28(36)32-27-22-4-2-3-5-23(22)30-29(34(27)33-26)37-15-24(35)31-25-20-11-17-10-18(13-20)14-21(25)12-17/h2-9,17-18,20-21,25H,10-15H2,1H3,(H,31,35)
InChIKeyGYIKXIUDRUIRDS-UHFFFAOYSA-N
XLogP4.65
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 54.65
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-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide (CID 56934859) is N-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide is Cc1ccc(-c2nn3c(SCC(=O)NC4C5CC6CC(C5)CC4C6)nc4ccccc4c3nc2=O)cc1.
What is the InChIKey of N-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide?
The InChIKey is GYIKXIUDRUIRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-16-6-8-19(9-7-16)26-28(36)32-27-22-4-2-3-5-23(22)30-29(34(27)33-26)37-15-24(35)31-25-20-11-17-10-18(13-20)14-21(25)12-17/h2-9,17-18,20-21,25H,10-15H2,1H3,(H,31,35).
What are the key properties of N-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide?
N-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide has a molecular weight of 511.65 g/mol, XLogP of 4.65, 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-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 56934859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).