8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C19H26F3N3O3S — CID 155855423

IUPAC8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CCCC12CCCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3OS.C2HF3O2/c1-3-9-20-16(21)6-4-7-17(20)8-5-10-19(13-17)11-15-12-22-14(2)18-15;3-2(4,5)1(6)7/h3,12H,1,4-11,13H2,2H3;(H,6,7)
InChIKeyRACCUDHMRDWQDL-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.62
Rot. Bonds4

About 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155855423) has the molecular formula C19H26F3N3O3S and a molecular weight of 433.50 g/mol. Its IUPAC name is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155855423
Molecular FormulaC19H26F3N3O3S
Molecular Weight433.50 g/mol
Exact Mass433.16
IUPAC Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CCCC12CCCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3OS.C2HF3O2/c1-3-9-20-16(21)6-4-7-17(20)8-5-10-19(13-17)11-15-12-22-14(2)18-15;3-2(4,5)1(6)7/h3,12H,1,4-11,13H2,2H3;(H,6,7)
InChIKeyRACCUDHMRDWQDL-UHFFFAOYSA-N
XLogP3.62
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744416
1-Ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744417
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744421
1,4-Dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
N-methyl-3-(3-methylpiperidin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide;2,2,2-trifluoroacetic acid
CID 154891616
(3aR,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824958
(3aR,7aR)-1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825343
1-Prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155829877
1-[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
1-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155835414
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155838994
N,N-dimethyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840861

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155855423) is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is C=CCN1C(=O)CCCC12CCCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RACCUDHMRDWQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS.C2HF3O2/c1-3-9-20-16(21)6-4-7-17(20)8-5-10-19(13-17)11-15-12-22-14(2)18-15;3-2(4,5)1(6)7/h3,12H,1,4-11,13H2,2H3;(H,6,7).
What are the key properties of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 433.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).