(5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

C15H22N2O2S — CID 95711137

IUPAC(5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCCc1nc(CN2CC[C@]3(CCCO3)CCC2=O)cs1
InChIInChI=1S/C15H22N2O2S/c1-2-13-16-12(11-20-13)10-17-8-7-15(5-3-9-19-15)6-4-14(17)18/h11H,2-10H2,1H3/t15-/m0/s1
InChIKeyKYXKXINAHVINMC-HNNXBMFYSA-N
MW294.42 g/mol
LogP2.77
Rot. Bonds3

About (5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

(5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 95711137) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name(5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID95711137
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCCc1nc(CN2CC[C@]3(CCCO3)CCC2=O)cs1
InChIInChI=1S/C15H22N2O2S/c1-2-13-16-12(11-20-13)10-17-8-7-15(5-3-9-19-15)6-4-14(17)18/h11H,2-10H2,1H3/t15-/m0/s1
InChIKeyKYXKXINAHVINMC-HNNXBMFYSA-N
XLogP2.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of (5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 95711137) is (5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for (5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for (5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is CCc1nc(CN2CC[C@]3(CCCO3)CCC2=O)cs1.
What is the InChIKey of (5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is KYXKXINAHVINMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-13-16-12(11-20-13)10-17-8-7-15(5-3-9-19-15)6-4-14(17)18/h11H,2-10H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
(5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 294.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 95711137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).