N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide

C26H26N2O3S2 — CID 43849087

About N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide

N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (PubChem CID 43849087) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• PubChem CID: 43849087
• Molecular Formula: C26H26N2O3S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.14
• IUPAC Name: N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)C2C4CCC(C4)C2S3)cc1
• InChI: InChI=1S/C26H26N2O3S2/c1-31-19-11-9-18(10-12-19)27-20(29)14-28-25-24(33-26(28)30)21(15-5-3-2-4-6-15)22-16-7-8-17(13-16)23(22)32-25/h2-6,9-12,16-17,21-23H,7-8,13-14H2,1H3,(H,27,29)/t16?,17?,21-,22?,23?/m0/s1
• InChIKey: PLAMOTWIXVRHEP-OTADRGANSA-N
• XLogP: 5.21
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (CID 43849087) is N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)C2C4CCC(C4)C2S3)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The InChIKey is PLAMOTWIXVRHEP-OTADRGANSA-N. The full InChI is InChI=1S/C26H26N2O3S2/c1-31-19-11-9-18(10-12-19)27-20(29)14-28-25-24(33-26(28)30)21(15-5-3-2-4-6-15)22-16-7-8-17(13-16)23(22)32-25/h2-6,9-12,16-17,21-23H,7-8,13-14H2,1H3,(H,27,29)/t16?,17?,21-,22?,23?/m0/s1.

What are the key properties of N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide has a molecular weight of 478.64 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is sourced from PubChem (CID 43849087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).