4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide

C31H33N5O3S — CID 6412671

IUPAC4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1OC
InChIInChI=1S/C31H33N5O3S/c1-35(18-17-22-15-16-26(38-2)27(20-22)39-3)28(37)14-9-19-40-31-32-30-29(33-34-31)24-12-7-8-13-25(24)36(30)21-23-10-5-4-6-11-23/h4-8,10-13,15-16,20H,9,14,17-19,21H2,1-3H3
InChIKeyXPOAFXBVHGTKGA-UHFFFAOYSA-N
MW555.70 g/mol
LogP5.62
Rot. Bonds12

About 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide

4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide (PubChem CID 6412671) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
PubChem CID6412671
Molecular FormulaC31H33N5O3S
Molecular Weight555.70 g/mol
Exact Mass555.23
IUPAC Name4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1OC
InChIInChI=1S/C31H33N5O3S/c1-35(18-17-22-15-16-26(38-2)27(20-22)39-3)28(37)14-9-19-40-31-32-30-29(33-34-31)24-12-7-8-13-25(24)36(30)21-23-10-5-4-6-11-23/h4-8,10-13,15-16,20H,9,14,17-19,21H2,1-3H3
InChIKeyXPOAFXBVHGTKGA-UHFFFAOYSA-N
XLogP5.62
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide
CID 42737820
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
CID 42735297
N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737724
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide
CID 42737587
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42742294
N-benzhydryl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 6414029
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
CID 6413572
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-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42737457
N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42739185

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide?
The IUPAC name of 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide (CID 6412671) is 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide.
What is the SMILES notation for 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide?
The canonical SMILES for 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide is COc1ccc(CCN(C)C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1OC.
What is the InChIKey of 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide?
The InChIKey is XPOAFXBVHGTKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-35(18-17-22-15-16-26(38-2)27(20-22)39-3)28(37)14-9-19-40-31-32-30-29(33-34-31)24-12-7-8-13-25(24)36(30)21-23-10-5-4-6-11-23/h4-8,10-13,15-16,20H,9,14,17-19,21H2,1-3H3.
What are the key properties of 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide?
4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide has a molecular weight of 555.70 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide is sourced from PubChem (CID 6412671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).