1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one

C26H30N4O5S — CID 133066872

IUPAC1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
SMILESO=C1NCCOCCCCC2(CCN(C(=O)c3cnc4sccn4c3=O)CC2)COc2ccccc21
InChIInChI=1S/C26H30N4O5S/c31-22-19-5-1-2-6-21(19)35-18-26(7-3-4-14-34-15-10-27-22)8-11-29(12-9-26)23(32)20-17-28-25-30(24(20)33)13-16-36-25/h1-2,5-6,13,16-17H,3-4,7-12,14-15,18H2,(H,27,31)
InChIKeyMBVXTNKBBKPWHE-UHFFFAOYSA-N
MW510.62 g/mol
LogP2.99
Rot. Bonds1

About 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one

1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (PubChem CID 133066872) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one.

Molecular Properties

Compound Name1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
PubChem CID133066872
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
SMILESO=C1NCCOCCCCC2(CCN(C(=O)c3cnc4sccn4c3=O)CC2)COc2ccccc21
InChIInChI=1S/C26H30N4O5S/c31-22-19-5-1-2-6-21(19)35-18-26(7-3-4-14-34-15-10-27-22)8-11-29(12-9-26)23(32)20-17-28-25-30(24(20)33)13-16-36-25/h1-2,5-6,13,16-17H,3-4,7-12,14-15,18H2,(H,27,31)
InChIKeyMBVXTNKBBKPWHE-UHFFFAOYSA-N
XLogP2.99
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one with MolForge

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Related Compounds

1'-(1H-pyrazole-5-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067791
1'-(1-methylindole-3-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067817
1'-(6-aminopyridine-2-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067833
1'-(4-methoxypyridine-2-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067816
1'-(2-methoxyacetyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133073150
1'-[2-(benzotriazol-2-yl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133067865
1'-(3-cyclopentylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110074960
1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133066114
1'-(2-hydroxycyclohexyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110066228
1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168377
1'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133073011
1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133066777

Frequently Asked Questions

What is the IUPAC name of 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The IUPAC name of 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (CID 133066872) is 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one.
What is the SMILES notation for 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The canonical SMILES for 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one is O=C1NCCOCCCCC2(CCN(C(=O)c3cnc4sccn4c3=O)CC2)COc2ccccc21.
What is the InChIKey of 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The InChIKey is MBVXTNKBBKPWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c31-22-19-5-1-2-6-21(19)35-18-26(7-3-4-14-34-15-10-27-22)8-11-29(12-9-26)23(32)20-17-28-25-30(24(20)33)13-16-36-25/h1-2,5-6,13,16-17H,3-4,7-12,14-15,18H2,(H,27,31).
What are the key properties of 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one has a molecular weight of 510.62 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one is sourced from PubChem (CID 133066872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).