1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone

C15H22N2O3S — CID 97451814

IUPAC1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
SMILESCC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1
InChIInChI=1S/C15H22N2O3S/c1-12(18)17-6-7-20-15(11-17)4-2-3-13(15)9-19-10-14-16-5-8-21-14/h5,8,13H,2-4,6-7,9-11H2,1H3/t13-,15+/m0/s1
InChIKeyCTQHRWZYOXWVEQ-DZGCQCFKSA-N
MW310.42 g/mol
LogP2.08
Rot. Bonds4

About 1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone

1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone (PubChem CID 97451814) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
PubChem CID97451814
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
SMILESCC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1
InChIInChI=1S/C15H22N2O3S/c1-12(18)17-6-7-20-15(11-17)4-2-3-13(15)9-19-10-14-16-5-8-21-14/h5,8,13H,2-4,6-7,9-11H2,1H3/t13-,15+/m0/s1
InChIKeyCTQHRWZYOXWVEQ-DZGCQCFKSA-N
XLogP2.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The IUPAC name of 1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone (CID 97451814) is 1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone.
What is the SMILES notation for 1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The canonical SMILES for 1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone is CC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.
What is the InChIKey of 1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The InChIKey is CTQHRWZYOXWVEQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12(18)17-6-7-20-15(11-17)4-2-3-13(15)9-19-10-14-16-5-8-21-14/h5,8,13H,2-4,6-7,9-11H2,1H3/t13-,15+/m0/s1.
What are the key properties of 1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone has a molecular weight of 310.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone is sourced from PubChem (CID 97451814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).