1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C18H24F3N3O3S — CID 155841613

IUPAC1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CCC12CCC(NCc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-2-10-19-15(20)5-8-16(19)6-3-13(4-7-16)18-12-14-17-9-11-21-14;3-2(4,5)1(6)7/h2,9,11,13,18H,1,3-8,10,12H2;(H,6,7)
InChIKeyZCXULVRUQWRLTL-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.36
Rot. Bonds5

About 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155841613) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155841613
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CCC12CCC(NCc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-2-10-19-15(20)5-8-16(19)6-3-13(4-7-16)18-12-14-17-9-11-21-14;3-2(4,5)1(6)7/h2,9,11,13,18H,1,3-8,10,12H2;(H,6,7)
InChIKeyZCXULVRUQWRLTL-UHFFFAOYSA-N
XLogP3.36
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyethyl)-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one
CID 97397424
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118745441
1-(2-Methoxyethyl)-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118748355
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
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
(5S,10S)-10-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155833245
N-propan-2-yl-2-[(1S,5R)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155841106
9-(1,3-Thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155854009
1-(Cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155866244
8-(2-Methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 171692524

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155841613) is 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is C=CCN1C(=O)CCC12CCC(NCc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZCXULVRUQWRLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.C2HF3O2/c1-2-10-19-15(20)5-8-16(19)6-3-13(4-7-16)18-12-14-17-9-11-21-14;3-2(4,5)1(6)7/h2,9,11,13,18H,1,3-8,10,12H2;(H,6,7).
What are the key properties of 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).