8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C19H23F3N4O4S — CID 118742938

IUPAC8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CN(Cc4ccsc4)CCO3)C2)nc1
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-3-18-16(19-4-1)21-6-7-22-14-17(13-21)12-20(5-8-23-17)10-15-2-9-24-11-15;3-2(4,5)1(6)7/h1-4,9,11H,5-8,10,12-14H2;(H,6,7)
InChIKeyLADBOWXRFXSZCQ-UHFFFAOYSA-N
MW460.48 g/mol
LogP2.28
Rot. Bonds3

About 8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118742938) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is 8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118742938
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Name8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CN(Cc4ccsc4)CCO3)C2)nc1
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-3-18-16(19-4-1)21-6-7-22-14-17(13-21)12-20(5-8-23-17)10-15-2-9-24-11-15;3-2(4,5)1(6)7/h1-4,9,11H,5-8,10,12-14H2;(H,6,7)
InChIKeyLADBOWXRFXSZCQ-UHFFFAOYSA-N
XLogP2.28
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118742938) is 8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CN(Cc4ccsc4)CCO3)C2)nc1.
What is the InChIKey of 8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is LADBOWXRFXSZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.C2HF3O2/c1-3-18-16(19-4-1)21-6-7-22-14-17(13-21)12-20(5-8-23-17)10-15-2-9-24-11-15;3-2(4,5)1(6)7/h1-4,9,11H,5-8,10,12-14H2;(H,6,7).
What are the key properties of 8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 460.48 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).