N-(4-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide

C26H26N2O4S2 — CID 99845570

About N-(4-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide

N-(4-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide (PubChem CID 99845570) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-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-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide
• PubChem CID: 99845570
• Molecular Formula: C26H26N2O4S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.13
• IUPAC Name: N-(4-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide
• SMILES: COc1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1
• InChI: InChI=1S/C26H26N2O4S2/c1-31-17-10-8-16(9-11-17)27-20(29)13-32-19-5-3-2-4-18(19)22-21-14-6-7-15(12-14)23(21)33-25-24(22)34-26(30)28-25/h2-5,8-11,14-15,21-23H,6-7,12-13H2,1H3,(H,27,29)(H,28,30)/t14-,15-,21+,22+,23+/m0/s1
• InChIKey: DPGGBJAWSFEQMS-RLQIOJPXSA-N
• XLogP: 5.11
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
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-[2-[(1S,2R,9S,10R,11S)-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-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide (CID 99845570) is N-(4-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-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-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-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-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide is COc1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-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 DPGGBJAWSFEQMS-RLQIOJPXSA-N. The full InChI is InChI=1S/C26H26N2O4S2/c1-31-17-10-8-16(9-11-17)27-20(29)13-32-19-5-3-2-4-18(19)22-21-14-6-7-15(12-14)23(21)33-25-24(22)34-26(30)28-25/h2-5,8-11,14-15,21-23H,6-7,12-13H2,1H3,(H,27,29)(H,28,30)/t14-,15-,21+,22+,23+/m0/s1.

What are the key properties of N-(4-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide?

N-(4-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-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 494.64 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[2-[(1S,2R,9S,10R,11S)-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 99845570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).