5-methyl-4'-(2-phenyl-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 110064159

IUPAC5-methyl-4'-(2-phenyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3csc(-c4ccccc4)n3)CCO2)C1=O
InChIInChI=1S/C28H31N3O4S/c1-30-15-17-34-24-13-6-5-9-21(24)10-7-8-14-28(27(30)33)20-31(16-18-35-28)26(32)23-19-36-25(29-23)22-11-3-2-4-12-22/h2-6,9,11-13,19H,7-8,10,14-18,20H2,1H3
InChIKeyXDLUOMZWNZEAIE-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.29
Rot. Bonds2

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

5-methyl-4'-(2-phenyl-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 110064159) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 5-methyl-4'-(2-phenyl-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 Name5-methyl-4'-(2-phenyl-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 CID110064159
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name5-methyl-4'-(2-phenyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3csc(-c4ccccc4)n3)CCO2)C1=O
InChIInChI=1S/C28H31N3O4S/c1-30-15-17-34-24-13-6-5-9-21(24)10-7-8-14-28(27(30)33)20-31(16-18-35-28)26(32)23-19-36-25(29-23)22-11-3-2-4-12-22/h2-6,9,11-13,19H,7-8,10,14-18,20H2,1H3
InChIKeyXDLUOMZWNZEAIE-UHFFFAOYSA-N
XLogP4.29
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-4'-(2-phenyl-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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Related Compounds

5-methyl-4'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133066018
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
5-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133068980
5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070417
5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133069216
4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070796
4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070232
5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072341
4'-[5-(4-chlorophenyl)furan-2-carbonyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070299
4'-(2-chlorobenzoyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070248
5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133065920
5-ethyl-4'-(quinoline-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070247

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4'-(2-phenyl-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 5-methyl-4'-(2-phenyl-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 110064159) is 5-methyl-4'-(2-phenyl-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 5-methyl-4'-(2-phenyl-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 5-methyl-4'-(2-phenyl-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 CN1CCOc2ccccc2CCCCC2(CN(C(=O)c3csc(-c4ccccc4)n3)CCO2)C1=O.
What is the InChIKey of 5-methyl-4'-(2-phenyl-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 XDLUOMZWNZEAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-30-15-17-34-24-13-6-5-9-21(24)10-7-8-14-28(27(30)33)20-31(16-18-35-28)26(32)23-19-36-25(29-23)22-11-3-2-4-12-22/h2-6,9,11-13,19H,7-8,10,14-18,20H2,1H3.
What are the key properties of 5-methyl-4'-(2-phenyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
5-methyl-4'-(2-phenyl-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 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4'-(2-phenyl-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 110064159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).