(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 155823719

IUPAC(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCOC2(CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-15(14-3-1-12-24-14)21-10-11-23-17(13-21)4-8-20(9-5-17)16-18-6-2-7-19-16;3-2(4,5)1(6)7/h1-3,6-7,12H,4-5,8-11,13H2;(H,6,7)
InChIKeyOGDNAAUYSLZXCD-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.68
Rot. Bonds2

About (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155823719) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155823719
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCOC2(CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-15(14-3-1-12-24-14)21-10-11-23-17(13-21)4-8-20(9-5-17)16-18-6-2-7-19-16;3-2(4,5)1(6)7/h1-3,6-7,12H,4-5,8-11,13H2;(H,6,7)
InChIKeyOGDNAAUYSLZXCD-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155823719) is (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCOC2(CCN(c3ncccn3)CC2)C1.
What is the InChIKey of (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OGDNAAUYSLZXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c22-15(14-3-1-12-24-14)21-10-11-23-17(13-21)4-8-20(9-5-17)16-18-6-2-7-19-16;3-2(4,5)1(6)7/h1-3,6-7,12H,4-5,8-11,13H2;(H,6,7).
What are the key properties of (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).