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

C19H22F3N5O3S — CID 118744089

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCN(c2ncccn2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5OS.C2HF3O2/c1-13-20-14(12-24-13)11-22-15(23)3-4-17(22)5-9-21(10-6-17)16-18-7-2-8-19-16;3-2(4,5)1(6)7/h2,7-8,12H,3-6,9-11H2,1H3;(H,6,7)
InChIKeyFBBYVWLSFWNEIV-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.04
Rot. Bonds3

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

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118744089) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118744089
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCN(c2ncccn2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5OS.C2HF3O2/c1-13-20-14(12-24-13)11-22-15(23)3-4-17(22)5-9-21(10-6-17)16-18-7-2-8-19-16;3-2(4,5)1(6)7/h2,7-8,12H,3-6,9-11H2,1H3;(H,6,7)
InChIKeyFBBYVWLSFWNEIV-UHFFFAOYSA-N
XLogP3.04
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118744089) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)CCC23CCN(c2ncccn2)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is FBBYVWLSFWNEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS.C2HF3O2/c1-13-20-14(12-24-13)11-22-15(23)3-4-17(22)5-9-21(10-6-17)16-18-7-2-8-19-16;3-2(4,5)1(6)7/h2,7-8,12H,3-6,9-11H2,1H3;(H,6,7).
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 457.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).