9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C19H23F3N4O3S2 — CID 155867856

IUPAC9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)CC2)N1Cc1cncs1
InChIInChI=1S/C17H22N4OS2.C2HF3O2/c22-16-2-4-17(21(16)11-14-10-18-13-24-14)3-1-7-20(8-5-17)12-15-19-6-9-23-15;3-2(4,5)1(6)7/h6,9-10,13H,1-5,7-8,11-12H2;(H,6,7)
InChIKeyJGGLINOBMBMFKB-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.78
Rot. Bonds4

About 9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155867856) has the molecular formula C19H23F3N4O3S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155867856
Molecular FormulaC19H23F3N4O3S2
Molecular Weight476.55 g/mol
Exact Mass476.12
IUPAC Name9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)CC2)N1Cc1cncs1
InChIInChI=1S/C17H22N4OS2.C2HF3O2/c22-16-2-4-17(21(16)11-14-10-18-13-24-14)3-1-7-20(8-5-17)12-15-19-6-9-23-15;3-2(4,5)1(6)7/h6,9-10,13H,1-5,7-8,11-12H2;(H,6,7)
InChIKeyJGGLINOBMBMFKB-UHFFFAOYSA-N
XLogP3.78
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155867856) is 9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)CC2)N1Cc1cncs1.
What is the InChIKey of 9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JGGLINOBMBMFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2.C2HF3O2/c22-16-2-4-17(21(16)11-14-10-18-13-24-14)3-1-7-20(8-5-17)12-15-19-6-9-23-15;3-2(4,5)1(6)7/h6,9-10,13H,1-5,7-8,11-12H2;(H,6,7).
What are the key properties of 9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 476.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-thiazol-2-ylmethyl)-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).