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

C22H27N3O3S — CID 133069377

IUPAC1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESO=C(c1cncs1)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C22H27N3O3S/c26-20(19-14-23-16-29-19)25-12-5-10-22(15-25)9-4-3-7-17-6-1-2-8-18(17)28-13-11-24-21(22)27/h1-2,6,8,14,16H,3-5,7,9-13,15H2,(H,24,27)
InChIKeyFKTVOPZQXKHBNX-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.29
Rot. Bonds1

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

1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (PubChem CID 133069377) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.

Molecular Properties

Compound Name1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
PubChem CID133069377
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESO=C(c1cncs1)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C22H27N3O3S/c26-20(19-14-23-16-29-19)25-12-5-10-22(15-25)9-4-3-7-17-6-1-2-8-18(17)28-13-11-24-21(22)27/h1-2,6,8,14,16H,3-5,7,9-13,15H2,(H,24,27)
InChIKeyFKTVOPZQXKHBNX-UHFFFAOYSA-N
XLogP3.29
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The IUPAC name of 1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (CID 133069377) is 1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.
What is the SMILES notation for 1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The canonical SMILES for 1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is O=C(c1cncs1)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1.
What is the InChIKey of 1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The InChIKey is FKTVOPZQXKHBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-20(19-14-23-16-29-19)25-12-5-10-22(15-25)9-4-3-7-17-6-1-2-8-18(17)28-13-11-24-21(22)27/h1-2,6,8,14,16H,3-5,7,9-13,15H2,(H,24,27).
What are the key properties of 1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one has a molecular weight of 413.54 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is sourced from PubChem (CID 133069377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).