5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid

C20H24F3N5O4S — CID 167920471

IUPAC5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCN(c2ncnc3sccc23)C1)N1CCOC2(CNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2S.C2HF3O2/c24-17(23-5-6-25-18(11-23)9-19-10-18)13-2-1-4-22(8-13)15-14-3-7-26-16(14)21-12-20-15;3-2(4,5)1(6)7/h3,7,12-13,19H,1-2,4-6,8-11H2;(H,6,7)
InChIKeySASCUDPVVITZNU-UHFFFAOYSA-N
MW487.50 g/mol
LogP1.74
Rot. Bonds2

About 5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid

5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 167920471) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID167920471
Molecular FormulaC20H24F3N5O4S
Molecular Weight487.50 g/mol
Exact Mass487.15
IUPAC Name5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCN(c2ncnc3sccc23)C1)N1CCOC2(CNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2S.C2HF3O2/c24-17(23-5-6-25-18(11-23)9-19-10-18)13-2-1-4-22(8-13)15-14-3-7-26-16(14)21-12-20-15;3-2(4,5)1(6)7/h3,7,12-13,19H,1-2,4-6,8-11H2;(H,6,7)
InChIKeySASCUDPVVITZNU-UHFFFAOYSA-N
XLogP1.74
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 167920471) is 5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCCN(c2ncnc3sccc23)C1)N1CCOC2(CNC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SASCUDPVVITZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S.C2HF3O2/c24-17(23-5-6-25-18(11-23)9-19-10-18)13-2-1-4-22(8-13)15-14-3-7-26-16(14)21-12-20-15;3-2(4,5)1(6)7/h3,7,12-13,19H,1-2,4-6,8-11H2;(H,6,7).
What are the key properties of 5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid?
5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 487.50 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167920471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).