3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

C24H19N5O4S2 — CID 23745940

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

3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23745940) has the molecular formula C24H19N5O4S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23745940
• Molecular Formula: C24H19N5O4S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.09
• IUPAC Name: 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: COc1ccccc1-c1csc(NC(=O)CCSc2nnc(-c3ccco3)c(-c3ccco3)n2)n1
• InChI: InChI=1S/C24H19N5O4S2/c1-31-17-7-3-2-6-15(17)16-14-35-23(25-16)26-20(30)10-13-34-24-27-21(18-8-4-11-32-18)22(28-29-24)19-9-5-12-33-19/h2-9,11-12,14H,10,13H2,1H3,(H,25,26,30)
• InChIKey: JPOOFKFQWHQPOU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 23745940) is 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1ccccc1-c1csc(NC(=O)CCSc2nnc(-c3ccco3)c(-c3ccco3)n2)n1.

What is the InChIKey of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is JPOOFKFQWHQPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4S2/c1-31-17-7-3-2-6-15(17)16-14-35-23(25-16)26-20(30)10-13-34-24-27-21(18-8-4-11-32-18)22(28-29-24)19-9-5-12-33-19/h2-9,11-12,14H,10,13H2,1H3,(H,25,26,30).

What are the key properties of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 505.58 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23745940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).