(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F3N5O4S — CID 155851334

IUPAC(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOCC2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c22-14(13-8-24-12-19-13)20-6-7-23-11-16(9-20)2-5-21(10-16)15-17-3-1-4-18-15;3-2(4,5)1(6)7/h1,3-4,8,12H,2,5-7,9-11H2;(H,6,7)
InChIKeyLYEBLKXYMTXSTB-UHFFFAOYSA-N
MW459.45 g/mol
LogP1.94
Rot. Bonds2

About (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155851334) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155851334
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOCC2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c22-14(13-8-24-12-19-13)20-6-7-23-11-16(9-20)2-5-21(10-16)15-17-3-1-4-18-15;3-2(4,5)1(6)7/h1,3-4,8,12H,2,5-7,9-11H2;(H,6,7)
InChIKeyLYEBLKXYMTXSTB-UHFFFAOYSA-N
XLogP1.94
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;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 (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155851334) is (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;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)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOCC2(CCN(c3ncccn3)C2)C1.
What is the InChIKey of (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LYEBLKXYMTXSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S.C2HF3O2/c22-14(13-8-24-12-19-13)20-6-7-23-11-16(9-20)2-5-21(10-16)15-17-3-1-4-18-15;3-2(4,5)1(6)7/h1,3-4,8,12H,2,5-7,9-11H2;(H,6,7).
What are the key properties of (2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.45 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 8 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)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).