N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H20N8O2S2 — CID 25020953

About N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 25020953) has the molecular formula C20H20N8O2S2 and a molecular weight of 468.57 g/mol. Its IUPAC name is N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 25020953
• Molecular Formula: C20H20N8O2S2
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.12
• IUPAC Name: N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(N3CCOCC3)ncc2C#N)nnc1-c1cccs1
• InChI: InChI=1S/C20H20N8O2S2/c1-2-5-28-18(15-4-3-10-31-15)25-26-20(28)32-13-16(29)23-17-14(11-21)12-22-19(24-17)27-6-8-30-9-7-27/h2-4,10,12H,1,5-9,13H2,(H,22,23,24,29)
• InChIKey: PLSLDXWMZXPPQZ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 121.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 25020953) is N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(N3CCOCC3)ncc2C#N)nnc1-c1cccs1.

What is the InChIKey of N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is PLSLDXWMZXPPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2S2/c1-2-5-28-18(15-4-3-10-31-15)25-26-20(28)32-13-16(29)23-17-14(11-21)12-22-19(24-17)27-6-8-30-9-7-27/h2-4,10,12H,1,5-9,13H2,(H,22,23,24,29).

What are the key properties of N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 468.57 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 25020953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).