3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H20F3N5O3S — CID 155856433

IUPAC3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncc(C2COC3(CCN(Cc4csnn4)CC3)C2)cn1
InChIInChI=1S/C15H19N5OS.C2HF3O2/c1-3-20(8-14-10-22-19-18-14)4-2-15(1)5-12(9-21-15)13-6-16-11-17-7-13;3-2(4,5)1(6)7/h6-7,10-12H,1-5,8-9H2;(H,6,7)
InChIKeyPEKVAQOTKGETRO-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.50
Rot. Bonds3

About 3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155856433) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155856433
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC Name3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncc(C2COC3(CCN(Cc4csnn4)CC3)C2)cn1
InChIInChI=1S/C15H19N5OS.C2HF3O2/c1-3-20(8-14-10-22-19-18-14)4-2-15(1)5-12(9-21-15)13-6-16-11-17-7-13;3-2(4,5)1(6)7/h6-7,10-12H,1-5,8-9H2;(H,6,7)
InChIKeyPEKVAQOTKGETRO-UHFFFAOYSA-N
XLogP2.50
TPSA101.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155856433) is 3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ncc(C2COC3(CCN(Cc4csnn4)CC3)C2)cn1.
What is the InChIKey of 3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is PEKVAQOTKGETRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS.C2HF3O2/c1-3-20(8-14-10-22-19-18-14)4-2-15(1)5-12(9-21-15)13-6-16-11-17-7-13;3-2(4,5)1(6)7/h6-7,10-12H,1-5,8-9H2;(H,6,7).
What are the key properties of 3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 431.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).