(9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C28H36N2O2S2 — CID 16636614

About (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 16636614) has the molecular formula C28H36N2O2S2 and a molecular weight of 496.74 g/mol. Its IUPAC name is (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 16636614
• Molecular Formula: C28H36N2O2S2
• Molecular Weight: 496.74 g/mol
• Exact Mass: 496.22
• IUPAC Name: (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• SMILES: CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C4CCC(C4)C23)cc1
• InChI: InChI=1S/C28H36N2O2S2/c1-28(2,3)20-11-9-17(10-12-20)22-23-18-7-8-19(15-18)24(23)33-26-25(22)34-27(32)30(26)16-21(31)29-13-5-4-6-14-29/h9-12,18-19,22-24H,4-8,13-16H2,1-3H3
• InChIKey: UVIDJZAKGJXKHY-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 42.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.74
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
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 (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 16636614) is (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

What is the SMILES notation for (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C4CCC(C4)C23)cc1.

What is the InChIKey of (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The InChIKey is UVIDJZAKGJXKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2S2/c1-28(2,3)20-11-9-17(10-12-20)22-23-18-7-8-19(15-18)24(23)33-26-25(22)34-27(32)30(26)16-21(31)29-13-5-4-6-14-29/h9-12,18-19,22-24H,4-8,13-16H2,1-3H3.

What are the key properties of (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

(9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 496.74 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 16636614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).