N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide

C23H21N5O4S — CID 6404311

IUPACN-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1C
InChIInChI=1S/C23H21N5O4S/c1-3-19(29)25-16-9-8-15(12-14(16)2)24-20(30)13-33-23-26-21(17-6-4-10-31-17)22(27-28-23)18-7-5-11-32-18/h4-12H,3,13H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyXKPZIHOLGIVEBB-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.78
Rot. Bonds8

About N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide

N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide (PubChem CID 6404311) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
PubChem CID6404311
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC NameN-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1C
InChIInChI=1S/C23H21N5O4S/c1-3-19(29)25-16-9-8-15(12-14(16)2)24-20(30)13-33-23-26-21(17-6-4-10-31-17)22(27-28-23)18-7-5-11-32-18/h4-12H,3,13H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyXKPZIHOLGIVEBB-UHFFFAOYSA-N
XLogP4.78
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_6_furan(4)', 'substructure': 'N/A'}

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Related Compounds

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 6403909
N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
CID 6404281
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 6404294
N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 6402772
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 6404292
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide
CID 6404295
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide
CID 6402392
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 169174710
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 6404261
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 6403399
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2941083
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
CID 6404306

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
The IUPAC name of N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide (CID 6404311) is N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide.
What is the SMILES notation for N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
The canonical SMILES for N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1C.
What is the InChIKey of N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
The InChIKey is XKPZIHOLGIVEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-3-19(29)25-16-9-8-15(12-14(16)2)24-20(30)13-33-23-26-21(17-6-4-10-31-17)22(27-28-23)18-7-5-11-32-18/h4-12H,3,13H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide has a molecular weight of 463.52 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide is sourced from PubChem (CID 6404311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).