9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane

C16H21N3OS — CID 72877767

IUPAC9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
SMILESc1cc(-c2ccc(CN3CCCC4(CCOC4)C3)s2)[nH]n1
InChIInChI=1S/C16H21N3OS/c1-5-16(6-9-20-12-16)11-19(8-1)10-13-2-3-15(21-13)14-4-7-17-18-14/h2-4,7H,1,5-6,8-12H2,(H,17,18)
InChIKeyCFCGRTHZXMASTB-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.14
Rot. Bonds3

About 9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane

9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane (PubChem CID 72877767) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
PubChem CID72877767
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
SMILESc1cc(-c2ccc(CN3CCCC4(CCOC4)C3)s2)[nH]n1
InChIInChI=1S/C16H21N3OS/c1-5-16(6-9-20-12-16)11-19(8-1)10-13-2-3-15(21-13)14-4-7-17-18-14/h2-4,7H,1,5-6,8-12H2,(H,17,18)
InChIKeyCFCGRTHZXMASTB-UHFFFAOYSA-N
XLogP3.14
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane (CID 72877767) is 9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane is c1cc(-c2ccc(CN3CCCC4(CCOC4)C3)s2)[nH]n1.
What is the InChIKey of 9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
The InChIKey is CFCGRTHZXMASTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-5-16(6-9-20-12-16)11-19(8-1)10-13-2-3-15(21-13)14-4-7-17-18-14/h2-4,7H,1,5-6,8-12H2,(H,17,18).
What are the key properties of 9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane has a molecular weight of 303.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 72877767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).