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

C30H34N6O2S — CID 42658649

IUPAC2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(C(=O)C4CCCC4)C(C)C3)nc1n2Cc1ccccc1
InChIInChI=1S/C30H34N6O2S/c1-20-12-13-25-24(16-20)27-28(36(25)18-22-8-4-3-5-9-22)31-30(33-32-27)39-19-26(37)34-14-15-35(21(2)17-34)29(38)23-10-6-7-11-23/h3-5,8-9,12-13,16,21,23H,6-7,10-11,14-15,17-19H2,1-2H3
InChIKeyCMNBBYJGKHNCMD-UHFFFAOYSA-N
MW542.71 g/mol
LogP4.68
Rot. Bonds6

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

2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 42658649) has the molecular formula C30H34N6O2S and a molecular weight of 542.71 g/mol. Its IUPAC name is 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone
PubChem CID42658649
Molecular FormulaC30H34N6O2S
Molecular Weight542.71 g/mol
Exact Mass542.25
IUPAC Name2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(C(=O)C4CCCC4)C(C)C3)nc1n2Cc1ccccc1
InChIInChI=1S/C30H34N6O2S/c1-20-12-13-25-24(16-20)27-28(36(25)18-22-8-4-3-5-9-22)31-30(33-32-27)39-19-26(37)34-14-15-35(21(2)17-34)29(38)23-10-6-7-11-23/h3-5,8-9,12-13,16,21,23H,6-7,10-11,14-15,17-19H2,1-2H3
InChIKeyCMNBBYJGKHNCMD-UHFFFAOYSA-N
XLogP4.68
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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
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-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42738182
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
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-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738160
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
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
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

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-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone (CID 42658649) is 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone is Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(C(=O)C4CCCC4)C(C)C3)nc1n2Cc1ccccc1.
What is the InChIKey of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is CMNBBYJGKHNCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2S/c1-20-12-13-25-24(16-20)27-28(36(25)18-22-8-4-3-5-9-22)31-30(33-32-27)39-19-26(37)34-14-15-35(21(2)17-34)29(38)23-10-6-7-11-23/h3-5,8-9,12-13,16,21,23H,6-7,10-11,14-15,17-19H2,1-2H3.
What are the key properties of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone?
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 542.71 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 42658649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).