2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone

C33H34N6O4S — CID 42738110

IUPAC2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CSc3nnc4c5cc(C)ccc5n(Cc5ccccc5)c4n3)CC2C)c(OC)c1
InChIInChI=1S/C33H34N6O4S/c1-21-10-13-27-26(16-21)30-31(39(27)19-23-8-6-5-7-9-23)34-33(36-35-30)44-20-29(40)37-14-15-38(22(2)18-37)32(41)25-12-11-24(42-3)17-28(25)43-4/h5-13,16-17,22H,14-15,18-20H2,1-4H3
InChIKeyNLYJKONCNRMXRO-UHFFFAOYSA-N
MW610.74 g/mol
LogP4.82
Rot. Bonds8

About 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone

2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 42738110) has the molecular formula C33H34N6O4S and a molecular weight of 610.74 g/mol. Its IUPAC name is 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
PubChem CID42738110
Molecular FormulaC33H34N6O4S
Molecular Weight610.74 g/mol
Exact Mass610.24
IUPAC Name2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CSc3nnc4c5cc(C)ccc5n(Cc5ccccc5)c4n3)CC2C)c(OC)c1
InChIInChI=1S/C33H34N6O4S/c1-21-10-13-27-26(16-21)30-31(39(27)19-23-8-6-5-7-9-23)34-33(36-35-30)44-20-29(40)37-14-15-38(22(2)18-37)32(41)25-12-11-24(42-3)17-28(25)43-4/h5-13,16-17,22H,14-15,18-20H2,1-4H3
InChIKeyNLYJKONCNRMXRO-UHFFFAOYSA-N
XLogP4.82
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738160
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone
CID 42658649
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42738192
1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
CID 42658656
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone
CID 42738099
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 42738100
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42738182
1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one
CID 42738171
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]butan-1-one
CID 99682705
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738151
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738122
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one
CID 42738186

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone (CID 42738110) is 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone is COc1ccc(C(=O)N2CCN(C(=O)CSc3nnc4c5cc(C)ccc5n(Cc5ccccc5)c4n3)CC2C)c(OC)c1.
What is the InChIKey of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is NLYJKONCNRMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4S/c1-21-10-13-27-26(16-21)30-31(39(27)19-23-8-6-5-7-9-23)34-33(36-35-30)44-20-29(40)37-14-15-38(22(2)18-37)32(41)25-12-11-24(42-3)17-28(25)43-4/h5-13,16-17,22H,14-15,18-20H2,1-4H3.
What are the key properties of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 610.74 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 42738110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).