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

C19H28F3N3O3S — CID 155867638

IUPAC9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCC(C)N1CCCC2(CCC(=O)N2Cc2cncs2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3OS.C2HF3O2/c1-3-14(2)19-9-4-6-17(8-10-19)7-5-16(21)20(17)12-15-11-18-13-22-15;3-2(4,5)1(6)7/h11,13-14H,3-10,12H2,1-2H3;(H,6,7)
InChIKeyPLGKESXJLCYLBE-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.92
Rot. Bonds4

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

9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155867638) has the molecular formula C19H28F3N3O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155867638
Molecular FormulaC19H28F3N3O3S
Molecular Weight435.51 g/mol
Exact Mass435.18
IUPAC Name9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCC(C)N1CCCC2(CCC(=O)N2Cc2cncs2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3OS.C2HF3O2/c1-3-14(2)19-9-4-6-17(8-10-19)7-5-16(21)20(17)12-15-11-18-13-22-15;3-2(4,5)1(6)7/h11,13-14H,3-10,12H2,1-2H3;(H,6,7)
InChIKeyPLGKESXJLCYLBE-UHFFFAOYSA-N
XLogP3.92
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155867638) is 9-butan-2-yl-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-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is CCC(C)N1CCCC2(CCC(=O)N2Cc2cncs2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is PLGKESXJLCYLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.C2HF3O2/c1-3-14(2)19-9-4-6-17(8-10-19)7-5-16(21)20(17)12-15-11-18-13-22-15;3-2(4,5)1(6)7/h11,13-14H,3-10,12H2,1-2H3;(H,6,7).
What are the key properties of 9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 435.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-1-(1,3-thiazol-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).