N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C19H23F3N4O3S — CID 118743775

IUPACN-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4cccs4)CC3)C2)nc1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-3-15(23-10-1)12-21-8-4-17(5-9-21)11-14(13-22-17)20-16-18-6-2-7-19-16;3-2(4,5)1(6)7/h1-3,6-7,10,14H,4-5,8-9,11-13H2,(H,18,19,20);(H,6,7)
InChIKeyPBICSBKNCANOKC-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.41
Rot. Bonds4

About N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118743775) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID118743775
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC NameN-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4cccs4)CC3)C2)nc1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-3-15(23-10-1)12-21-8-4-17(5-9-21)11-14(13-22-17)20-16-18-6-2-7-19-16;3-2(4,5)1(6)7/h1-3,6-7,10,14H,4-5,8-9,11-13H2,(H,18,19,20);(H,6,7)
InChIKeyPBICSBKNCANOKC-UHFFFAOYSA-N
XLogP3.41
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 118743775) is N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4cccs4)CC3)C2)nc1.
What is the InChIKey of N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PBICSBKNCANOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c1-3-15(23-10-1)12-21-8-4-17(5-9-21)11-14(13-22-17)20-16-18-6-2-7-19-16;3-2(4,5)1(6)7/h1-3,6-7,10,14H,4-5,8-9,11-13H2,(H,18,19,20);(H,6,7).
What are the key properties of N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).