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

C19H25F6N3O6S — CID 87342677

IUPAC1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.2C2HF3O2/c1-11(2)13-17-12(9-21-13)14(19)18-7-8-20-15(10-18)3-5-16-6-4-15;2*3-2(4,5)1(6)7/h9,11,16H,3-8,10H2,1-2H3;2*(H,6,7)
InChIKeyYOXJCZIJYLYKHK-UHFFFAOYSA-N
MW537.48 g/mol
LogP3.13
Rot. Bonds2

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

1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87342677) has the molecular formula C19H25F6N3O6S and a molecular weight of 537.48 g/mol. Its IUPAC name is 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID87342677
Molecular FormulaC19H25F6N3O6S
Molecular Weight537.48 g/mol
Exact Mass537.14
IUPAC Name1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.2C2HF3O2/c1-11(2)13-17-12(9-21-13)14(19)18-7-8-20-15(10-18)3-5-16-6-4-15;2*3-2(4,5)1(6)7/h9,11,16H,3-8,10H2,1-2H3;2*(H,6,7)
InChIKeyYOXJCZIJYLYKHK-UHFFFAOYSA-N
XLogP3.13
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.48
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

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
(2,2-Difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 57988992
Tert-butyl-2,2-difluoro-4-(2-isopropylthiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 57989035
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 87342677) is 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CC(C)c1nc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YOXJCZIJYLYKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S.2C2HF3O2/c1-11(2)13-17-12(9-21-13)14(19)18-7-8-20-15(10-18)3-5-16-6-4-15;2*3-2(4,5)1(6)7/h9,11,16H,3-8,10H2,1-2H3;2*(H,6,7).
What are the key properties of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 537.48 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87342677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).