[8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone

C17H19N3O3S — CID 131659884

IUPAC[8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone
SMILESCc1ccnc(OC2CCOC3(C2)CN(C(=O)c2cccs2)C3)n1
InChIInChI=1S/C17H19N3O3S/c1-12-4-6-18-16(19-12)23-13-5-7-22-17(9-13)10-20(11-17)15(21)14-3-2-8-24-14/h2-4,6,8,13H,5,7,9-11H2,1H3
InChIKeyITWRZFDBMFYTKN-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.30
Rot. Bonds3

About [8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone

[8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone (PubChem CID 131659884) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is [8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone
PubChem CID131659884
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name[8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone
SMILESCc1ccnc(OC2CCOC3(C2)CN(C(=O)c2cccs2)C3)n1
InChIInChI=1S/C17H19N3O3S/c1-12-4-6-18-16(19-12)23-13-5-7-22-17(9-13)10-20(11-17)15(21)14-3-2-8-24-14/h2-4,6,8,13H,5,7,9-11H2,1H3
InChIKeyITWRZFDBMFYTKN-UHFFFAOYSA-N
XLogP2.30
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(8S)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 124893255
[8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 133142484
[8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone
CID 131655494
(5-methyl-1,2-oxazol-3-yl)-[(8R)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124893710
[8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1,2-oxazol-4-yl)methanone
CID 133137075
(1-methylpyrazol-3-yl)-[(8S)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124814156
(4,5-dimethylthiophen-2-yl)-(8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 131661343
(8S)-8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-yl)-5-oxa-2-azaspiro[3.5]nonane
CID 124893559
(4,5-dimethylthiophen-2-yl)-[(8R)-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124912670
2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane
CID 131644906
(8S)-2-[(3-fluorophenyl)methyl]-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane
CID 124893162
2-[(4-methoxyphenyl)methyl]-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155834762

Frequently Asked Questions

What is the IUPAC name of [8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone (CID 131659884) is [8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone is Cc1ccnc(OC2CCOC3(C2)CN(C(=O)c2cccs2)C3)n1.
What is the InChIKey of [8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone?
The InChIKey is ITWRZFDBMFYTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12-4-6-18-16(19-12)23-13-5-7-22-17(9-13)10-20(11-17)15(21)14-3-2-8-24-14/h2-4,6,8,13H,5,7,9-11H2,1H3.
What are the key properties of [8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone?
[8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone has a molecular weight of 345.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 131659884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).