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

C25H25N3O3S2 — CID 16636643

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

N-(4-methoxyphenyl)-2-[(9S)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (PubChem CID 16636643) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(9S)-6-oxo-9-pyridin-3-yl-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-[(9S)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• PubChem CID: 16636643
• Molecular Formula: C25H25N3O3S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.13
• IUPAC Name: N-(4-methoxyphenyl)-2-[(9S)-6-oxo-9-pyridin-3-yl-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(c2cccnc2)C2C4CCC(C4)C2S3)cc1
• InChI: InChI=1S/C25H25N3O3S2/c1-31-18-8-6-17(7-9-18)27-19(29)13-28-24-23(33-25(28)30)21(16-3-2-10-26-12-16)20-14-4-5-15(11-14)22(20)32-24/h2-3,6-10,12,14-15,20-22H,4-5,11,13H2,1H3,(H,27,29)
• InChIKey: YFBSVTRMOZYQLA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(9S)-6-oxo-9-pyridin-3-yl-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-[(9S)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (CID 16636643) is N-(4-methoxyphenyl)-2-[(9S)-6-oxo-9-pyridin-3-yl-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-[(9S)-6-oxo-9-pyridin-3-yl-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-[(9S)-6-oxo-9-pyridin-3-yl-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(c2cccnc2)C2C4CCC(C4)C2S3)cc1.

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

The InChIKey is YFBSVTRMOZYQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-31-18-8-6-17(7-9-18)27-19(29)13-28-24-23(33-25(28)30)21(16-3-2-10-26-12-16)20-14-4-5-15(11-14)22(20)32-24/h2-3,6-10,12,14-15,20-22H,4-5,11,13H2,1H3,(H,27,29).

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

N-(4-methoxyphenyl)-2-[(9S)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(9S)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is sourced from PubChem (CID 16636643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).