9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one

C16H23N3O2S — CID 72877867

IUPAC9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CCOC2)CN1Cc1csc(N2CCCC2)n1
InChIInChI=1S/C16H23N3O2S/c20-14-3-4-16(5-8-21-12-16)11-19(14)9-13-10-22-15(17-13)18-6-1-2-7-18/h10H,1-9,11-12H2
InChIKeyXYDNNSQJHWYTOP-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.27
Rot. Bonds3

About 9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one

9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one (PubChem CID 72877867) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one
PubChem CID72877867
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CCOC2)CN1Cc1csc(N2CCCC2)n1
InChIInChI=1S/C16H23N3O2S/c20-14-3-4-16(5-8-21-12-16)11-19(14)9-13-10-22-15(17-13)18-6-1-2-7-18/h10H,1-9,11-12H2
InChIKeyXYDNNSQJHWYTOP-UHFFFAOYSA-N
XLogP2.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The IUPAC name of 9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one (CID 72877867) is 9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one.
What is the SMILES notation for 9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The canonical SMILES for 9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one is O=C1CCC2(CCOC2)CN1Cc1csc(N2CCCC2)n1.
What is the InChIKey of 9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The InChIKey is XYDNNSQJHWYTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-14-3-4-16(5-8-21-12-16)11-19(14)9-13-10-22-15(17-13)18-6-1-2-7-18/h10H,1-9,11-12H2.
What are the key properties of 9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one has a molecular weight of 321.45 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one is sourced from PubChem (CID 72877867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).