(8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane

C17H22N4O3S — CID 124813280

IUPAC(8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCOc1cc(N2CC3(C2)OCC[C@H]3COCc2csc(C)n2)ncn1
InChIInChI=1S/C17H22N4O3S/c1-12-20-14(8-25-12)7-23-6-13-3-4-24-17(13)9-21(10-17)15-5-16(22-2)19-11-18-15/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyZZYMWMNFHSSSJI-ZDUSSCGKSA-N
MW362.46 g/mol
LogP2.06
Rot. Bonds6

About (8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane

(8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane (PubChem CID 124813280) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane
PubChem CID124813280
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCOc1cc(N2CC3(C2)OCC[C@H]3COCc2csc(C)n2)ncn1
InChIInChI=1S/C17H22N4O3S/c1-12-20-14(8-25-12)7-23-6-13-3-4-24-17(13)9-21(10-17)15-5-16(22-2)19-11-18-15/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyZZYMWMNFHSSSJI-ZDUSSCGKSA-N
XLogP2.06
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane (CID 124813280) is (8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane is COc1cc(N2CC3(C2)OCC[C@H]3COCc2csc(C)n2)ncn1.
What is the InChIKey of (8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is ZZYMWMNFHSSSJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-20-14(8-25-12)7-23-6-13-3-4-24-17(13)9-21(10-17)15-5-16(22-2)19-11-18-15/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane?
(8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 362.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-(6-methoxypyrimidin-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 124813280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).