1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one

C28H34N6OS — CID 42738564

IUPAC1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
SMILESCCN1CCN(C(=O)CCCCSc2nnc3c4ccccc4n(Cc4ccccc4C)c3n2)CC1
InChIInChI=1S/C28H34N6OS/c1-3-32-15-17-33(18-16-32)25(35)14-8-9-19-36-28-29-27-26(30-31-28)23-12-6-7-13-24(23)34(27)20-22-11-5-4-10-21(22)2/h4-7,10-13H,3,8-9,14-20H2,1-2H3
InChIKeyONDFZTMLNZEUJC-UHFFFAOYSA-N
MW502.69 g/mol
LogP4.76
Rot. Bonds9

About 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one

1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one (PubChem CID 42738564) has the molecular formula C28H34N6OS and a molecular weight of 502.69 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
PubChem CID42738564
Molecular FormulaC28H34N6OS
Molecular Weight502.69 g/mol
Exact Mass502.25
IUPAC Name1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
SMILESCCN1CCN(C(=O)CCCCSc2nnc3c4ccccc4n(Cc4ccccc4C)c3n2)CC1
InChIInChI=1S/C28H34N6OS/c1-3-32-15-17-33(18-16-32)25(35)14-8-9-19-36-28-29-27-26(30-31-28)23-12-6-7-13-24(23)34(27)20-22-11-5-4-10-21(22)2/h4-7,10-13H,3,8-9,14-20H2,1-2H3
InChIKeyONDFZTMLNZEUJC-UHFFFAOYSA-N
XLogP4.76
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
CID 42658465
1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
CID 6411324
5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 42738560
1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 42738805
4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide
CID 42737820
1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
CID 42738800
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
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
4-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
CID 42737798
N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42737457
1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
CID 42738798
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one (CID 42738564) is 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one is CCN1CCN(C(=O)CCCCSc2nnc3c4ccccc4n(Cc4ccccc4C)c3n2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one?
The InChIKey is ONDFZTMLNZEUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6OS/c1-3-32-15-17-33(18-16-32)25(35)14-8-9-19-36-28-29-27-26(30-31-28)23-12-6-7-13-24(23)34(27)20-22-11-5-4-10-21(22)2/h4-7,10-13H,3,8-9,14-20H2,1-2H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one?
1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 502.69 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 42738564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).