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4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C28H31N3O4S — CID 133070380

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESO=C(c1csc(Cc2ccccc2)n1)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C28H31N3O4S/c32-26(23-19-36-25(30-23)18-21-8-2-1-3-9-21)31-15-17-35-28(20-31)13-7-6-11-22-10-4-5-12-24(22)34-16-14-29-27(28)33/h1-5,8-10,12,19H,6-7,11,13-18,20H2,(H,29,33)
InChIKeyVYHSABIOBZPTJK-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.87
Rot. Bonds3

About 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133070380) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

Compound Name4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
PubChem CID133070380
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESO=C(c1csc(Cc2ccccc2)n1)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C28H31N3O4S/c32-26(23-19-36-25(30-23)18-21-8-2-1-3-9-21)31-15-17-35-28(20-31)13-7-6-11-22-10-4-5-12-24(22)34-16-14-29-27(28)33/h1-5,8-10,12,19H,6-7,11,13-18,20H2,(H,29,33)
InChIKeyVYHSABIOBZPTJK-UHFFFAOYSA-N
XLogP3.87
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The IUPAC name of 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133070380) is 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.
What is the SMILES notation for 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The canonical SMILES for 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is O=C(c1csc(Cc2ccccc2)n1)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1.
What is the InChIKey of 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The InChIKey is VYHSABIOBZPTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c32-26(23-19-36-25(30-23)18-21-8-2-1-3-9-21)31-15-17-35-28(20-31)13-7-6-11-22-10-4-5-12-24(22)34-16-14-29-27(28)33/h1-5,8-10,12,19H,6-7,11,13-18,20H2,(H,29,33).
What are the key properties of 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 505.64 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133070380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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