[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone

C29H34FN3O2S — CID 110068972

About [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 110068972) has the molecular formula C29H34FN3O2S and a molecular weight of 507.68 g/mol. Its IUPAC name is [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone
• PubChem CID: 110068972
• Molecular Formula: C29H34FN3O2S
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.24
• IUPAC Name: [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone
• SMILES: O=C(c1cscn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1
• InChI: InChI=1S/C29H34FN3O2S/c30-25-10-3-1-9-24(25)19-32-17-18-35-27-11-4-2-7-23(27)8-5-6-12-29(21-32)13-15-33(16-14-29)28(34)26-20-36-22-31-26/h1-4,7,9-11,20,22H,5-6,8,12-19,21H2
• InChIKey: WLDSOMCBMDBJES-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone?

The IUPAC name of [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone (CID 110068972) is [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone?

The canonical SMILES for [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1.

What is the InChIKey of [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone?

The InChIKey is WLDSOMCBMDBJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2S/c30-25-10-3-1-9-24(25)19-32-17-18-35-27-11-4-2-7-23(27)8-5-6-12-29(21-32)13-15-33(16-14-29)28(34)26-20-36-22-31-26/h1-4,7,9-11,20,22H,5-6,8,12-19,21H2.

What are the key properties of [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone?

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 507.68 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 110068972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).