9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C18H24F3N3O3S — CID 155854358

IUPAC9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCC2(CCCN(Cc3csc(C)n3)C2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-3-7-19-9-6-16(15(19)20)5-4-8-18(12-16)10-14-11-21-13(2)17-14;3-2(4,5)1(6)7/h3,11H,1,4-10,12H2,2H3;(H,6,7)
InChIKeyIUCXFMCFZRSUBH-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.09
Rot. Bonds4

About 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155854358) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155854358
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCC2(CCCN(Cc3csc(C)n3)C2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-3-7-19-9-6-16(15(19)20)5-4-8-18(12-16)10-14-11-21-13(2)17-14;3-2(4,5)1(6)7/h3,11H,1,4-10,12H2,2H3;(H,6,7)
InChIKeyIUCXFMCFZRSUBH-UHFFFAOYSA-N
XLogP3.09
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.09
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

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
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
cyclopropyl-[(5R)-10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97399361
cyclopropyl-[(5S)-10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97399362
Cyclopropyl-[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 131654281
9-(1-Fluorocyclobutanecarbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131685193
1-[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-(1-hydroxycyclobutyl)ethanone
CID 131690838
1-[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-3-fluoropropan-1-one
CID 131691167
[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-fluorocyclobutyl)methanone
CID 131691174
N-methyl-3-(3-methylpiperidin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide;2,2,2-trifluoroacetic acid
CID 154891616
2-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823594
(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

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155854358) is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is C=CCN1CCC2(CCCN(Cc3csc(C)n3)C2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is IUCXFMCFZRSUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.C2HF3O2/c1-3-7-19-9-6-16(15(19)20)5-4-8-18(12-16)10-14-11-21-13(2)17-14;3-2(4,5)1(6)7/h3,11H,1,4-10,12H2,2H3;(H,6,7).
What are the key properties of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).