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

C15H20F3N3O4S — CID 155826444

IUPAC9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)CNC(=O)CO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-10-15-11(8-19-10)6-16-4-2-13(3-5-16)9-14-12(17)7-18-13;3-2(4,5)1(6)7/h8H,2-7,9H2,1H3,(H,14,17);(H,6,7)
InChIKeyVQYITTISGPMTNL-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.57
Rot. Bonds2

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

9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155826444) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155826444
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)CNC(=O)CO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-10-15-11(8-19-10)6-16-4-2-13(3-5-16)9-14-12(17)7-18-13;3-2(4,5)1(6)7/h8H,2-7,9H2,1H3,(H,14,17);(H,6,7)
InChIKeyVQYITTISGPMTNL-UHFFFAOYSA-N
XLogP1.57
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 118739507
5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743664
9-(Cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743644
5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743663
1-Oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 57989146
(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
(2-Methylthiazol-4-yl)(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone trifluoroacetate
CID 67292347
(2,2-Difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)(2-isopropylthiazol-4-yl)methanone trifluoroacetate
CID 67292751
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

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155826444) is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CC2)CNC(=O)CO3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is VQYITTISGPMTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.C2HF3O2/c1-10-15-11(8-19-10)6-16-4-2-13(3-5-16)9-14-12(17)7-18-13;3-2(4,5)1(6)7/h8H,2-7,9H2,1H3,(H,14,17);(H,6,7).
What are the key properties of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 395.40 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).