N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide

C28H28N6O2S — CID 25249984

IUPACN-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H28N6O2S/c35-23(15-37-27-32-25-24(33-34-27)21-6-1-2-7-22(21)31-25)29-19-4-3-5-20(11-19)30-26(36)28-12-16-8-17(13-28)10-18(9-16)14-28/h1-7,11,16-18H,8-10,12-15H2,(H,29,35)(H,30,36)(H,31,32,34)
InChIKeyLEFRYHBITIQNKI-UHFFFAOYSA-N
MW512.64 g/mol
LogP5.39
Rot. Bonds6

About N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide

N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide (PubChem CID 25249984) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide
PubChem CID25249984
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC NameN-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H28N6O2S/c35-23(15-37-27-32-25-24(33-34-27)21-6-1-2-7-22(21)31-25)29-19-4-3-5-20(11-19)30-26(36)28-12-16-8-17(13-28)10-18(9-16)14-28/h1-7,11,16-18H,8-10,12-15H2,(H,29,35)(H,30,36)(H,31,32,34)
InChIKeyLEFRYHBITIQNKI-UHFFFAOYSA-N
XLogP5.39
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide (CID 25249984) is N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide is O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide?
The InChIKey is LEFRYHBITIQNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c35-23(15-37-27-32-25-24(33-34-27)21-6-1-2-7-22(21)31-25)29-19-4-3-5-20(11-19)30-26(36)28-12-16-8-17(13-28)10-18(9-16)14-28/h1-7,11,16-18H,8-10,12-15H2,(H,29,35)(H,30,36)(H,31,32,34).
What are the key properties of N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide?
N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 25249984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).