1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C16H22F3N3O3S — CID 118742899

IUPAC1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CCCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3OS.C2HF3O2/c1-16-13(18)4-2-5-14(16)6-3-8-17(11-14)10-12-15-7-9-19-12;3-2(4,5)1(6)7/h7,9H,2-6,8,10-11H2,1H3;(H,6,7)
InChIKeyYJCCYFMLGOBGKI-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.75
Rot. Bonds2

About 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742899) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742899
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CCCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3OS.C2HF3O2/c1-16-13(18)4-2-5-14(16)6-3-8-17(11-14)10-12-15-7-9-19-12;3-2(4,5)1(6)7/h7,9H,2-6,8,10-11H2,1H3;(H,6,7)
InChIKeyYJCCYFMLGOBGKI-UHFFFAOYSA-N
XLogP2.75
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118742899) is 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CCCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YJCCYFMLGOBGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS.C2HF3O2/c1-16-13(18)4-2-5-14(16)6-3-8-17(11-14)10-12-15-7-9-19-12;3-2(4,5)1(6)7/h7,9H,2-6,8,10-11H2,1H3;(H,6,7).
What are the key properties of 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 393.43 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).