(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F3N5O3S — CID 155825103

IUPAC(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C16H19N5OS.C2HF3O2/c22-14(13-10-23-12-19-13)21-9-4-16(11-21)2-7-20(8-3-16)15-17-5-1-6-18-15;3-2(4,5)1(6)7/h1,5-6,10,12H,2-4,7-9,11H2;(H,6,7)
InChIKeyRVBYUSHWRUKYME-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.70
Rot. Bonds2

About (8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155825103) has the molecular formula C18H20F3N5O3S and a molecular weight of 443.45 g/mol. Its IUPAC name is (8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155825103
Molecular FormulaC18H20F3N5O3S
Molecular Weight443.45 g/mol
Exact Mass443.12
IUPAC Name(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C16H19N5OS.C2HF3O2/c22-14(13-10-23-12-19-13)21-9-4-16(11-21)2-7-20(8-3-16)15-17-5-1-6-18-15;3-2(4,5)1(6)7/h1,5-6,10,12H,2-4,7-9,11H2;(H,6,7)
InChIKeyRVBYUSHWRUKYME-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 (8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(c3ncccn3)CC2)C1.
What is the InChIKey of (8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RVBYUSHWRUKYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS.C2HF3O2/c22-14(13-10-23-12-19-13)21-9-4-16(11-21)2-7-20(8-3-16)15-17-5-1-6-18-15;3-2(4,5)1(6)7/h1,5-6,10,12H,2-4,7-9,11H2;(H,6,7).
What are the key properties of (8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-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 (8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).