N-(2-methylphenyl)-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

C25H25N3O2S2 — CID 16636699

About N-(2-methylphenyl)-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-(2-methylphenyl)-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 16636699) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-(2-methylphenyl)-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-(2-methylphenyl)-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: 16636699
• Molecular Formula: C25H25N3O2S2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.14
• IUPAC Name: N-(2-methylphenyl)-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: Cc1ccccc1NC(=O)Cn1c2c(sc1=O)C(c1cccnc1)C1C3CCC(C3)C1S2
• InChI: InChI=1S/C25H25N3O2S2/c1-14-5-2-3-7-18(14)27-19(29)13-28-24-23(32-25(28)30)21(17-6-4-10-26-12-17)20-15-8-9-16(11-15)22(20)31-24/h2-7,10,12,15-16,20-22H,8-9,11,13H2,1H3,(H,27,29)
• InChIKey: FUPJNZBJGCZMMV-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	4.90
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-(2-methylphenyl)-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-(2-methylphenyl)-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 16636699) is N-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-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 Cc1ccccc1NC(=O)Cn1c2c(sc1=O)C(c1cccnc1)C1C3CCC(C3)C1S2.

What is the InChIKey of N-(2-methylphenyl)-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 FUPJNZBJGCZMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-14-5-2-3-7-18(14)27-19(29)13-28-24-23(32-25(28)30)21(17-6-4-10-26-12-17)20-15-8-9-16(11-15)22(20)31-24/h2-7,10,12,15-16,20-22H,8-9,11,13H2,1H3,(H,27,29).

What are the key properties of N-(2-methylphenyl)-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-(2-methylphenyl)-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 463.63 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-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 16636699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).