[3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 155860799

IUPAC[3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCNCC2)CN1C(=O)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-19-7-11-6-14(2-4-15-5-3-14)9-17(11)13(18)12-8-20-10-16-12;3-2(4,5)1(6)7/h8,10-11,15H,2-7,9H2,1H3;(H,6,7)
InChIKeyTYKCKESXUYDDFU-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.01
Rot. Bonds3

About [3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155860799) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is [3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155860799
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name[3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCNCC2)CN1C(=O)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-19-7-11-6-14(2-4-15-5-3-14)9-17(11)13(18)12-8-20-10-16-12;3-2(4,5)1(6)7/h8,10-11,15H,2-7,9H2,1H3;(H,6,7)
InChIKeyTYKCKESXUYDDFU-UHFFFAOYSA-N
XLogP2.01
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155860799) is [3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is COCC1CC2(CCNCC2)CN1C(=O)c1cscn1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is TYKCKESXUYDDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-19-7-11-6-14(2-4-15-5-3-14)9-17(11)13(18)12-8-20-10-16-12;3-2(4,5)1(6)7/h8,10-11,15H,2-7,9H2,1H3;(H,6,7).
What are the key properties of [3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).