N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C28H28BrN5OS — CID 5293408

IUPACN-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C45CC6CC(CC(C6)C4)C5)ccc3Br)nc21
InChIInChI=1S/C28H28BrN5OS/c1-34-23-5-3-2-4-20(23)25-26(34)31-27(33-32-25)36-15-24(35)30-22-11-19(6-7-21(22)29)28-12-16-8-17(13-28)10-18(9-16)14-28/h2-7,11,16-18H,8-10,12-15H2,1H3,(H,30,35)
InChIKeyGEEXRIJYAULLMC-UHFFFAOYSA-N
MW562.54 g/mol
LogP6.48
Rot. Bonds5

About N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 5293408) has the molecular formula C28H28BrN5OS and a molecular weight of 562.54 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID5293408
Molecular FormulaC28H28BrN5OS
Molecular Weight562.54 g/mol
Exact Mass561.12
IUPAC NameN-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C45CC6CC(CC(C6)C4)C5)ccc3Br)nc21
InChIInChI=1S/C28H28BrN5OS/c1-34-23-5-3-2-4-20(23)25-26(34)31-27(33-32-25)36-15-24(35)30-22-11-19(6-7-21(22)29)28-12-16-8-17(13-28)10-18(9-16)14-28/h2-7,11,16-18H,8-10,12-15H2,1H3,(H,30,35)
InChIKeyGEEXRIJYAULLMC-UHFFFAOYSA-N
XLogP6.48
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 5293408) is N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is Cn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C45CC6CC(CC(C6)C4)C5)ccc3Br)nc21.
What is the InChIKey of N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is GEEXRIJYAULLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN5OS/c1-34-23-5-3-2-4-20(23)25-26(34)31-27(33-32-25)36-15-24(35)30-22-11-19(6-7-21(22)29)28-12-16-8-17(13-28)10-18(9-16)14-28/h2-7,11,16-18H,8-10,12-15H2,1H3,(H,30,35).
What are the key properties of N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 562.54 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-2-bromophenyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 5293408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).