2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

C25H27N5O2S — CID 42737953

IUPAC2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)C(C)Sc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)CC(C)O1
InChIInChI=1S/C25H27N5O2S/c1-16-13-29(14-17(2)32-16)24(31)18(3)33-25-26-23-22(27-28-25)20-11-7-8-12-21(20)30(23)15-19-9-5-4-6-10-19/h4-12,16-18H,13-15H2,1-3H3
InChIKeyPHZPLISYAWQYCY-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.14
Rot. Bonds5

About 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (PubChem CID 42737953) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
PubChem CID42737953
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)C(C)Sc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)CC(C)O1
InChIInChI=1S/C25H27N5O2S/c1-16-13-29(14-17(2)32-16)24(31)18(3)33-25-26-23-22(27-28-25)20-11-7-8-12-21(20)30(23)15-19-9-5-4-6-10-19/h4-12,16-18H,13-15H2,1-3H3
InChIKeyPHZPLISYAWQYCY-UHFFFAOYSA-N
XLogP4.14
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 42658494
3-benzyl-2-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 41124112
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide
CID 42737938
1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
CID 42738832
4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one
CID 42737979
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 6411372
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-propan-2-ylpentanamide
CID 42737789
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one
CID 42658794
2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 6415398
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
CID 7262767

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (CID 42737953) is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.
What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is CC1CN(C(=O)C(C)Sc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)CC(C)O1.
What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The InChIKey is PHZPLISYAWQYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-16-13-29(14-17(2)32-16)24(31)18(3)33-25-26-23-22(27-28-25)20-11-7-8-12-21(20)30(23)15-19-9-5-4-6-10-19/h4-12,16-18H,13-15H2,1-3H3.
What are the key properties of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one has a molecular weight of 461.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is sourced from PubChem (CID 42737953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).