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

C26H26N2O3S2 — CID 19253684

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

N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide (PubChem CID 19253684) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide
• PubChem CID: 19253684
• Molecular Formula: C26H26N2O3S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.14
• IUPAC Name: N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(C3c4sc(=O)[nH]c4SC4C5CCC(C5)C34)cc2)cc1
• InChI: InChI=1S/C26H26N2O3S2/c1-14-2-8-18(9-3-14)27-20(29)13-31-19-10-6-15(7-11-19)21-22-16-4-5-17(12-16)23(22)32-25-24(21)33-26(30)28-25/h2-3,6-11,16-17,21-23H,4-5,12-13H2,1H3,(H,27,29)(H,28,30)
• InChIKey: XZUNKCSGCDKXLN-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide?

The IUPAC name of N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide (CID 19253684) is N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide is Cc1ccc(NC(=O)COc2ccc(C3c4sc(=O)[nH]c4SC4C5CCC(C5)C34)cc2)cc1.

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

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

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

N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide has a molecular weight of 478.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide is sourced from PubChem (CID 19253684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).