2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide

C23H33N5O3S — CID 55399838

About 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide

2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide (PubChem CID 55399838) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
• PubChem CID: 55399838
• Molecular Formula: C23H33N5O3S
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.23
• IUPAC Name: 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1-c1ccoc1C
• InChI: InChI=1S/C23H33N5O3S/c1-3-10-28-21(19-7-13-31-18(19)2)25-26-22(28)32-16-20(29)24-17-23(8-5-4-6-9-23)27-11-14-30-15-12-27/h3,7,13H,1,4-6,8-12,14-17H2,2H3,(H,24,29)
• InChIKey: VDSBYZRUYIOLMG-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide (CID 55399838) is 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide.

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

The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide is C=CCn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1-c1ccoc1C.

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

The InChIKey is VDSBYZRUYIOLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-3-10-28-21(19-7-13-31-18(19)2)25-26-22(28)32-16-20(29)24-17-23(8-5-4-6-9-23)27-11-14-30-15-12-27/h3,7,13H,1,4-6,8-12,14-17H2,2H3,(H,24,29).

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

2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide has a molecular weight of 459.62 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide is sourced from PubChem (CID 55399838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).