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

C23H26F6N4O5S — CID 118745986

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2C(=O)CCC23CCN(Cc2ccccn2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4OS.2C2HF3O2/c1-15-21-17(14-25-15)13-23-18(24)5-6-19(23)7-10-22(11-8-19)12-16-4-2-3-9-20-16;2*3-2(4,5)1(6)7/h2-4,9,14H,5-8,10-13H2,1H3;2*(H,6,7)
InChIKeyIECWYIPDZWRVFN-UHFFFAOYSA-N
MW584.54 g/mol
LogP4.27
Rot. Bonds4

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

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745986) has the molecular formula C23H26F6N4O5S and a molecular weight of 584.54 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745986
Molecular FormulaC23H26F6N4O5S
Molecular Weight584.54 g/mol
Exact Mass584.15
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2C(=O)CCC23CCN(Cc2ccccn2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4OS.2C2HF3O2/c1-15-21-17(14-25-15)13-23-18(24)5-6-19(23)7-10-22(11-8-19)12-16-4-2-3-9-20-16;2*3-2(4,5)1(6)7/h2-4,9,14H,5-8,10-13H2,1H3;2*(H,6,7)
InChIKeyIECWYIPDZWRVFN-UHFFFAOYSA-N
XLogP4.27
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118745986) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C(=O)CCC23CCN(Cc2ccccn2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IECWYIPDZWRVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS.2C2HF3O2/c1-15-21-17(14-25-15)13-23-18(24)5-6-19(23)7-10-22(11-8-19)12-16-4-2-3-9-20-16;2*3-2(4,5)1(6)7/h2-4,9,14H,5-8,10-13H2,1H3;2*(H,6,7).
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.54 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 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-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).