[(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone

C17H20N4O2S — CID 97486693

IUPAC[(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
SMILESCN(c1ncccn1)[C@H]1CO[C@]2(CCN(C(=O)c3ccsc3)C2)C1
InChIInChI=1S/C17H20N4O2S/c1-20(16-18-5-2-6-19-16)14-9-17(23-10-14)4-7-21(12-17)15(22)13-3-8-24-11-13/h2-3,5-6,8,11,14H,4,7,9-10,12H2,1H3/t14-,17-/m1/s1
InChIKeyMJUOXZZBGXZSDO-RHSMWYFYSA-N
MW344.44 g/mol
LogP2.05
Rot. Bonds3

About [(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone

[(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone (PubChem CID 97486693) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is [(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
PubChem CID97486693
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name[(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
SMILESCN(c1ncccn1)[C@H]1CO[C@]2(CCN(C(=O)c3ccsc3)C2)C1
InChIInChI=1S/C17H20N4O2S/c1-20(16-18-5-2-6-19-16)14-9-17(23-10-14)4-7-21(12-17)15(22)13-3-8-24-11-13/h2-3,5-6,8,11,14H,4,7,9-10,12H2,1H3/t14-,17-/m1/s1
InChIKeyMJUOXZZBGXZSDO-RHSMWYFYSA-N
XLogP2.05
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone (CID 97486693) is [(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone is CN(c1ncccn1)[C@H]1CO[C@]2(CCN(C(=O)c3ccsc3)C2)C1.
What is the InChIKey of [(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
The InChIKey is MJUOXZZBGXZSDO-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-20(16-18-5-2-6-19-16)14-9-17(23-10-14)4-7-21(12-17)15(22)13-3-8-24-11-13/h2-3,5-6,8,11,14H,4,7,9-10,12H2,1H3/t14-,17-/m1/s1.
What are the key properties of [(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone?
[(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone has a molecular weight of 344.44 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97486693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).