2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

C30H29N5O4S2 — CID 23772249

About 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 23772249) has the molecular formula C30H29N5O4S2 and a molecular weight of 587.73 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 23772249
• Molecular Formula: C30H29N5O4S2
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.17
• IUPAC Name: 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
• SMILES: CCOc1ccc2nc(NC(=O)C(CC)Sc3nnc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)n3)sc2c1
• InChI: InChI=1S/C30H29N5O4S2/c1-5-24(28(36)33-29-31-23-16-15-22(39-6-2)17-25(23)41-29)40-30-32-26(18-7-11-20(37-3)12-8-18)27(34-35-30)19-9-13-21(38-4)14-10-19/h7-17,24H,5-6H2,1-4H3,(H,31,33,36)
• InChIKey: JJEHXFCHGGYMSU-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (CID 23772249) is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

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

The canonical SMILES for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1ccc2nc(NC(=O)C(CC)Sc3nnc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)n3)sc2c1.

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

The InChIKey is JJEHXFCHGGYMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S2/c1-5-24(28(36)33-29-31-23-16-15-22(39-6-2)17-25(23)41-29)40-30-32-26(18-7-11-20(37-3)12-8-18)27(34-35-30)19-9-13-21(38-4)14-10-19/h7-17,24H,5-6H2,1-4H3,(H,31,33,36).

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

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 587.73 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 23772249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).