(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 155864339

IUPAC(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOCC2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-15(14-2-9-24-10-14)20-7-8-23-13-17(11-20)3-6-21(12-17)16-18-4-1-5-19-16;3-2(4,5)1(6)7/h1-2,4-5,9-10H,3,6-8,11-13H2;(H,6,7)
InChIKeyXMWSVHJPSGGVQF-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.54
Rot. Bonds2

About (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155864339) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155864339
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOCC2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-15(14-2-9-24-10-14)20-7-8-23-13-17(11-20)3-6-21(12-17)16-18-4-1-5-19-16;3-2(4,5)1(6)7/h1-2,4-5,9-10H,3,6-8,11-13H2;(H,6,7)
InChIKeyXMWSVHJPSGGVQF-UHFFFAOYSA-N
XLogP2.54
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155864339) is (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOCC2(CCN(c3ncccn3)C2)C1.
What is the InChIKey of (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XMWSVHJPSGGVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c22-15(14-2-9-24-10-14)20-7-8-23-13-17(11-20)3-6-21(12-17)16-18-4-1-5-19-16;3-2(4,5)1(6)7/h1-2,4-5,9-10H,3,6-8,11-13H2;(H,6,7).
What are the key properties of (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).