(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C15H20F3N3O4S — CID 155837228

IUPAC(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCOCC12CCN(C(=O)c1cscn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-15-6-7-18-9-13(15)2-4-16(5-3-13)12(17)11-8-19-10-14-11;3-2(4,5)1(6)7/h8,10H,2-7,9H2,1H3;(H,6,7)
InChIKeyNBSQDJJIZFSUAB-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.71
Rot. Bonds1

About (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155837228) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155837228
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCOCC12CCN(C(=O)c1cscn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-15-6-7-18-9-13(15)2-4-16(5-3-13)12(17)11-8-19-10-14-11;3-2(4,5)1(6)7/h8,10H,2-7,9H2,1H3;(H,6,7)
InChIKeyNBSQDJJIZFSUAB-UHFFFAOYSA-N
XLogP1.71
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Ethylthiazol-4-yl)(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone trifluoroacetate
CID 66964094
(2-Methylthiazol-4-yl)(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone trifluoroacetate
CID 66964121
(2-Isopropylthiazol-4-yl)(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone trifluoroacetate
CID 66964182
3-Tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 67291897
2,2-Difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 67291965
1-Oxa-4,9-diazaspiro[5,5]undecan-4-yl(2-(trifluoromethyl)thiazol-4-yl)methanone trifluoroacetate
CID 86636751
1-Oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 87342677
[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]-(1,3-thiazol-4-yl)methanone
CID 124231375
[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 126822125
[9-(Cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823690
[2-(Oxolan-3-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826933
[2-(Oxolan-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826958

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155837228) is (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCOCC12CCN(C(=O)c1cscn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NBSQDJJIZFSUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.C2HF3O2/c1-15-6-7-18-9-13(15)2-4-16(5-3-13)12(17)11-8-19-10-14-11;3-2(4,5)1(6)7/h8,10H,2-7,9H2,1H3;(H,6,7).
What are the key properties of (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 395.40 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).