N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

C21H20N4O2S2 — CID 55379270

About N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 55379270) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
• PubChem CID: 55379270
• Molecular Formula: C21H20N4O2S2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.10
• IUPAC Name: N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
• SMILES: O=C(CSc1nnc2sc3ccccc3n12)N(Cc1ccco1)C1=CCCCC1
• InChI: InChI=1S/C21H20N4O2S2/c26-19(24(13-16-9-6-12-27-16)15-7-2-1-3-8-15)14-28-20-22-23-21-25(20)17-10-4-5-11-18(17)29-21/h4-7,9-12H,1-3,8,13-14H2
• InChIKey: PYAOXOSJRUSHJC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 63.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?

The IUPAC name of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 55379270) is N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

What is the SMILES notation for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?

The canonical SMILES for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is O=C(CSc1nnc2sc3ccccc3n12)N(Cc1ccco1)C1=CCCCC1.

What is the InChIKey of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?

The InChIKey is PYAOXOSJRUSHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c26-19(24(13-16-9-6-12-27-16)15-7-2-1-3-8-15)14-28-20-22-23-21-25(20)17-10-4-5-11-18(17)29-21/h4-7,9-12H,1-3,8,13-14H2.

What are the key properties of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?

N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 424.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 55379270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).