5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C30H33N3O4S — CID 87822303

About 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87822303) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 87822303
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccc3c(c2)N(Cc2ccc(CN4CCC5(CCCCC5)CC4)cc2)C(=O)CO3)S1
• InChI: InChI=1S/C30H33N3O4S/c34-27-20-37-25-9-8-23(17-26-28(35)31-29(36)38-26)16-24(25)33(27)19-22-6-4-21(5-7-22)18-32-14-12-30(13-15-32)10-2-1-3-11-30/h4-9,16-17H,1-3,10-15,18-20H2,(H,31,35,36)
• InChIKey: KRAQWSKSLBVCAS-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87822303) is 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc3c(c2)N(Cc2ccc(CN4CCC5(CCCCC5)CC4)cc2)C(=O)CO3)S1.

What is the InChIKey of 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is KRAQWSKSLBVCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c34-27-20-37-25-9-8-23(17-26-28(35)31-29(36)38-26)16-24(25)33(27)19-22-6-4-21(5-7-22)18-32-14-12-30(13-15-32)10-2-1-3-11-30/h4-9,16-17H,1-3,10-15,18-20H2,(H,31,35,36).

What are the key properties of 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 531.68 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87822303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).