1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C15H20F3N3O3S — CID 118745117

IUPAC1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3OS.C2HF3O2/c1-15-12(17)3-5-13(15)4-2-7-16(10-13)9-11-14-6-8-18-11;3-2(4,5)1(6)7/h6,8H,2-5,7,9-10H2,1H3;(H,6,7)
InChIKeyZVWQKWKRVIAXQL-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.36
Rot. Bonds2

About 1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118745117) has the molecular formula C15H20F3N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118745117
Molecular FormulaC15H20F3N3O3S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC Name1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3OS.C2HF3O2/c1-15-12(17)3-5-13(15)4-2-7-16(10-13)9-11-14-6-8-18-11;3-2(4,5)1(6)7/h6,8H,2-5,7,9-10H2,1H3;(H,6,7)
InChIKeyZVWQKWKRVIAXQL-UHFFFAOYSA-N
XLogP2.36
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118745117) is 1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZVWQKWKRVIAXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS.C2HF3O2/c1-15-12(17)3-5-13(15)4-2-7-16(10-13)9-11-14-6-8-18-11;3-2(4,5)1(6)7/h6,8H,2-5,7,9-10H2,1H3;(H,6,7).
What are the key properties of 1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 379.40 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).