4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

C17H21FN4OS — CID 97372289

IUPAC4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFc1cnc(N2CCOC3(CCN(Cc4ccsc4)CC3)C2)nc1
InChIInChI=1S/C17H21FN4OS/c18-15-9-19-16(20-10-15)22-6-7-23-17(13-22)2-4-21(5-3-17)11-14-1-8-24-12-14/h1,8-10,12H,2-7,11,13H2
InChIKeyUNLMKLFRKBIXEE-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.55
Rot. Bonds3

About 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 97372289) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID97372289
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFc1cnc(N2CCOC3(CCN(Cc4ccsc4)CC3)C2)nc1
InChIInChI=1S/C17H21FN4OS/c18-15-9-19-16(20-10-15)22-6-7-23-17(13-22)2-4-21(5-3-17)11-14-1-8-24-12-14/h1,8-10,12H,2-7,11,13H2
InChIKeyUNLMKLFRKBIXEE-UHFFFAOYSA-N
XLogP2.55
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 97372289) is 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is Fc1cnc(N2CCOC3(CCN(Cc4ccsc4)CC3)C2)nc1.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is UNLMKLFRKBIXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-15-9-19-16(20-10-15)22-6-7-23-17(13-22)2-4-21(5-3-17)11-14-1-8-24-12-14/h1,8-10,12H,2-7,11,13H2.
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 348.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97372289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).