14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C27H29N3O4S2 — CID 18861810

About 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 18861810) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 18861810
• Molecular Formula: C27H29N3O4S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.16
• IUPAC Name: 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: CC(C(=O)N1CCCCC1)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C27H29N3O4S2/c1-13(24(31)29-10-6-3-7-11-29)30-25(32)19-15-12-16(20(19)26(30)33)21-18(15)17(14-8-4-2-5-9-14)22-23(35-21)28-27(34)36-22/h2,4-5,8-9,13,15-21H,3,6-7,10-12H2,1H3,(H,28,34)
• InChIKey: CTCWUFPARMCBMQ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 90.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 18861810) is 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CC(C(=O)N1CCCCC1)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is CTCWUFPARMCBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-13(24(31)29-10-6-3-7-11-29)30-25(32)19-15-12-16(20(19)26(30)33)21-18(15)17(14-8-4-2-5-9-14)22-23(35-21)28-27(34)36-22/h2,4-5,8-9,13,15-21H,3,6-7,10-12H2,1H3,(H,28,34).

What are the key properties of 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 523.68 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 18861810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).