(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F3N5O3S — CID 155840424

IUPAC(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCCC2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C16H19N5OS.C2HF3O2/c22-14(13-9-23-12-19-13)20-7-1-3-16(10-20)4-8-21(11-16)15-17-5-2-6-18-15;3-2(4,5)1(6)7/h2,5-6,9,12H,1,3-4,7-8,10-11H2;(H,6,7)
InChIKeyANJOYFHGYVHVMZ-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.70
Rot. Bonds2

About (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155840424) has the molecular formula C18H20F3N5O3S and a molecular weight of 443.45 g/mol. Its IUPAC name is (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155840424
Molecular FormulaC18H20F3N5O3S
Molecular Weight443.45 g/mol
Exact Mass443.12
IUPAC Name(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCCC2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C16H19N5OS.C2HF3O2/c22-14(13-9-23-12-19-13)20-7-1-3-16(10-20)4-8-21(11-16)15-17-5-2-6-18-15;3-2(4,5)1(6)7/h2,5-6,9,12H,1,3-4,7-8,10-11H2;(H,6,7)
InChIKeyANJOYFHGYVHVMZ-UHFFFAOYSA-N
XLogP2.70
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.70
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-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCCC2(CCN(c3ncccn3)C2)C1.
What is the InChIKey of (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ANJOYFHGYVHVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS.C2HF3O2/c22-14(13-9-23-12-19-13)20-7-1-3-16(10-20)4-8-21(11-16)15-17-5-2-6-18-15;3-2(4,5)1(6)7/h2,5-6,9,12H,1,3-4,7-8,10-11H2;(H,6,7).
What are the key properties of (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 443.45 g/mol, XLogP of 2.70, 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-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).