(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F3N5O4S — CID 155823734

IUPAC(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOC2(CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c22-14(13-10-24-12-19-13)21-8-9-23-16(11-21)2-6-20(7-3-16)15-17-4-1-5-18-15;3-2(4,5)1(6)7/h1,4-5,10,12H,2-3,6-9,11H2;(H,6,7)
InChIKeyLDVBLXSZOOZMNS-UHFFFAOYSA-N
MW459.45 g/mol
LogP2.08
Rot. Bonds2

About (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155823734) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155823734
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOC2(CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c22-14(13-10-24-12-19-13)21-8-9-23-16(11-21)2-6-20(7-3-16)15-17-4-1-5-18-15;3-2(4,5)1(6)7/h1,4-5,10,12H,2-3,6-9,11H2;(H,6,7)
InChIKeyLDVBLXSZOOZMNS-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-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

Related Compounds

11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743789
(8-Pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825103
9-(5-Fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827577
[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828489
4-Pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155830169
9-(5-Methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155832567
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839204
(2-Methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155839571
(2-Pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155840424
[3-[4-(Propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155843330
4-[(2-Methyl-1,3-thiazol-4-yl)methyl]-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155847411
9-(5-Methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155848648

Frequently Asked Questions

What is the IUPAC name of (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155823734) is (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;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)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOC2(CCN(c3ncccn3)CC2)C1.
What is the InChIKey of (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LDVBLXSZOOZMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S.C2HF3O2/c22-14(13-10-24-12-19-13)21-8-9-23-16(11-21)2-6-20(7-3-16)15-17-4-1-5-18-15;3-2(4,5)1(6)7/h1,4-5,10,12H,2-3,6-9,11H2;(H,6,7).
What are the key properties of (9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.45 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 8 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)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).