(8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane

C16H20N4O2S — CID 124812165

IUPAC(8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane
SMILESCc1nc(COC[C@@H]2CCOC23CN(c2ncccn2)C3)cs1
InChIInChI=1S/C16H20N4O2S/c1-12-19-14(9-23-12)8-21-7-13-3-6-22-16(13)10-20(11-16)15-17-4-2-5-18-15/h2,4-5,9,13H,3,6-8,10-11H2,1H3/t13-/m0/s1
InChIKeyVWXCJYKFZUXXTG-ZDUSSCGKSA-N
MW332.43 g/mol
LogP2.05
Rot. Bonds5

About (8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane

(8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane (PubChem CID 124812165) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane
PubChem CID124812165
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane
SMILESCc1nc(COC[C@@H]2CCOC23CN(c2ncccn2)C3)cs1
InChIInChI=1S/C16H20N4O2S/c1-12-19-14(9-23-12)8-21-7-13-3-6-22-16(13)10-20(11-16)15-17-4-2-5-18-15/h2,4-5,9,13H,3,6-8,10-11H2,1H3/t13-/m0/s1
InChIKeyVWXCJYKFZUXXTG-ZDUSSCGKSA-N
XLogP2.05
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane (CID 124812165) is (8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane is Cc1nc(COC[C@@H]2CCOC23CN(c2ncccn2)C3)cs1.
What is the InChIKey of (8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is VWXCJYKFZUXXTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12-19-14(9-23-12)8-21-7-13-3-6-22-16(13)10-20(11-16)15-17-4-2-5-18-15/h2,4-5,9,13H,3,6-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane?
(8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 332.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 124812165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).