1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C17H24F3N3O3S — CID 118745441

IUPAC1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)CCC12CCCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3OS.C2HF3O2/c1-2-18-14(19)4-6-15(18)5-3-9-17(10-7-15)12-13-16-8-11-20-13;3-2(4,5)1(6)7/h8,11H,2-7,9-10,12H2,1H3;(H,6,7)
InChIKeyHTNUVVYZVROWDB-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.14
Rot. Bonds3

About 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118745441) has the molecular formula C17H24F3N3O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118745441
Molecular FormulaC17H24F3N3O3S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC Name1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)CCC12CCCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3OS.C2HF3O2/c1-2-18-14(19)4-6-15(18)5-3-9-17(10-7-15)12-13-16-8-11-20-13;3-2(4,5)1(6)7/h8,11H,2-7,9-10,12H2,1H3;(H,6,7)
InChIKeyHTNUVVYZVROWDB-UHFFFAOYSA-N
XLogP3.14
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118745441) is 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is CCN1C(=O)CCC12CCCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HTNUVVYZVROWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS.C2HF3O2/c1-2-18-14(19)4-6-15(18)5-3-9-17(10-7-15)12-13-16-8-11-20-13;3-2(4,5)1(6)7/h8,11H,2-7,9-10,12H2,1H3;(H,6,7).
What are the key properties of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 407.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).