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

C18H26N2O3S — CID 97451817

IUPACcyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(C1CCC1)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1
InChIInChI=1S/C18H26N2O3S/c21-17(14-3-1-4-14)20-8-9-23-18(13-20)6-2-5-15(18)11-22-12-16-19-7-10-24-16/h7,10,14-15H,1-6,8-9,11-13H2/t15-,18+/m0/s1
InChIKeyISPZVKFKFKAIEF-MAUKXSAKSA-N
MW350.48 g/mol
LogP2.86
Rot. Bonds5

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

cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 97451817) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID97451817
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namecyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(C1CCC1)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1
InChIInChI=1S/C18H26N2O3S/c21-17(14-3-1-4-14)20-8-9-23-18(13-20)6-2-5-15(18)11-22-12-16-19-7-10-24-16/h7,10,14-15H,1-6,8-9,11-13H2/t15-,18+/m0/s1
InChIKeyISPZVKFKFKAIEF-MAUKXSAKSA-N
XLogP2.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 97451817) is cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone is O=C(C1CCC1)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.
What is the InChIKey of cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is ISPZVKFKFKAIEF-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H26N2O3S/c21-17(14-3-1-4-14)20-8-9-23-18(13-20)6-2-5-15(18)11-22-12-16-19-7-10-24-16/h7,10,14-15H,1-6,8-9,11-13H2/t15-,18+/m0/s1.
What are the key properties of cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 350.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 97451817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).