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

C17H21FN4OS — CID 97450776

IUPAC9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFc1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1
InChIInChI=1S/C17H21FN4OS/c18-14-10-19-16(20-11-14)22-5-3-17(4-6-22)13-21(7-8-23-17)12-15-2-1-9-24-15/h1-2,9-11H,3-8,12-13H2
InChIKeyXONNGJVTVSPBAV-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.55
Rot. Bonds3

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

9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 97450776) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID97450776
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFc1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1
InChIInChI=1S/C17H21FN4OS/c18-14-10-19-16(20-11-14)22-5-3-17(4-6-22)13-21(7-8-23-17)12-15-2-1-9-24-15/h1-2,9-11H,3-8,12-13H2
InChIKeyXONNGJVTVSPBAV-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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Related Compounds

4-benzyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372231
(5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472314
4-(5-fluoropyrimidin-2-yl)-9-(furan-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372287
9-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155860242
2-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]ethanone
CID 131669522
(4-methylcyclohexyl)-[4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131690248
8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131645665
(6R)-8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492307
(2-methyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131935308
(6S)-8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373129
N,N-dimethyl-2-[(6R)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
CID 97373035
(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486151

Frequently Asked Questions

What is the IUPAC name of 9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 97450776) is 9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is Fc1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1.
What is the InChIKey of 9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is XONNGJVTVSPBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-14-10-19-16(20-11-14)22-5-3-17(4-6-22)13-21(7-8-23-17)12-15-2-1-9-24-15/h1-2,9-11H,3-8,12-13H2.
What are the key properties of 9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-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 9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97450776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).