2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide

C26H26N6O5S2 — CID 3581790

About 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide

2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 3581790) has the molecular formula C26H26N6O5S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 3581790
• Molecular Formula: C26H26N6O5S2
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.14
• IUPAC Name: 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCC(=O)Nc5ccccc5[N+](=O)[O-])ncnc4c23)CO1
• InChI: InChI=1S/C26H26N6O5S2/c1-26(2)11-15-16(12-37-26)23(31-7-9-36-10-8-31)30-24-20(15)21-22(39-24)25(28-14-27-21)38-13-19(33)29-17-5-3-4-6-18(17)32(34)35/h3-6,14H,7-13H2,1-2H3,(H,29,33)
• InChIKey: XWESDNYLQNIJPW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 132.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (CID 3581790) is 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?

The canonical SMILES for 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCC(=O)Nc5ccccc5[N+](=O)[O-])ncnc4c23)CO1.

What is the InChIKey of 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?

The InChIKey is XWESDNYLQNIJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5S2/c1-26(2)11-15-16(12-37-26)23(31-7-9-36-10-8-31)30-24-20(15)21-22(39-24)25(28-14-27-21)38-13-19(33)29-17-5-3-4-6-18(17)32(34)35/h3-6,14H,7-13H2,1-2H3,(H,29,33).

What are the key properties of 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?

2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 566.67 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3581790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).