2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane

C17H21N3O2S — CID 131645363

IUPAC2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
SMILESCc1ccc(CN2CC3(CC(Oc4cnccn4)CCO3)C2)s1
InChIInChI=1S/C17H21N3O2S/c1-13-2-3-15(23-13)10-20-11-17(12-20)8-14(4-7-21-17)22-16-9-18-5-6-19-16/h2-3,5-6,9,14H,4,7-8,10-12H2,1H3
InChIKeyHLDKUWFFPDAWIS-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.66
Rot. Bonds4

About 2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane

2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane (PubChem CID 131645363) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
PubChem CID131645363
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
SMILESCc1ccc(CN2CC3(CC(Oc4cnccn4)CCO3)C2)s1
InChIInChI=1S/C17H21N3O2S/c1-13-2-3-15(23-13)10-20-11-17(12-20)8-14(4-7-21-17)22-16-9-18-5-6-19-16/h2-3,5-6,9,14H,4,7-8,10-12H2,1H3
InChIKeyHLDKUWFFPDAWIS-UHFFFAOYSA-N
XLogP2.66
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane (CID 131645363) is 2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane is Cc1ccc(CN2CC3(CC(Oc4cnccn4)CCO3)C2)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane?
The InChIKey is HLDKUWFFPDAWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-13-2-3-15(23-13)10-20-11-17(12-20)8-14(4-7-21-17)22-16-9-18-5-6-19-16/h2-3,5-6,9,14H,4,7-8,10-12H2,1H3.
What are the key properties of 2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane?
2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane has a molecular weight of 331.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 131645363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).