2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C21H26N4O2S4 — CID 4040396

About 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 4040396) has the molecular formula C21H26N4O2S4 and a molecular weight of 494.73 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 4040396
• Molecular Formula: C21H26N4O2S4
• Molecular Weight: 494.73 g/mol
• Exact Mass: 494.09
• IUPAC Name: 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CCCCSc1nc(SCC(=O)Nc2nccs2)c2c3c(sc2n1)COC(C)(CC)C3
• InChI: InChI=1S/C21H26N4O2S4/c1-4-6-8-28-20-24-17(30-12-15(26)23-19-22-7-9-29-19)16-13-10-21(3,5-2)27-11-14(13)31-18(16)25-20/h7,9H,4-6,8,10-12H2,1-3H3,(H,22,23,26)
• InChIKey: DMPJMBBKCKHARL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.73
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 4040396) is 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CCCCSc1nc(SCC(=O)Nc2nccs2)c2c3c(sc2n1)COC(C)(CC)C3.

What is the InChIKey of 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is DMPJMBBKCKHARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S4/c1-4-6-8-28-20-24-17(30-12-15(26)23-19-22-7-9-29-19)16-13-10-21(3,5-2)27-11-14(13)31-18(16)25-20/h7,9H,4-6,8,10-12H2,1-3H3,(H,22,23,26).

What are the key properties of 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 494.73 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4040396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).