1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid

C13H16F3N3O3S — CID 155840110

IUPAC1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC2CC2(NCc2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3OS.C2HF3O2/c1-8(15)14-6-9-4-11(9,7-14)13-5-10-12-2-3-16-10;3-2(4,5)1(6)7/h2-3,9,13H,4-7H2,1H3;(H,6,7)
InChIKeyYDCCFJHLOYFJAI-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.49
Rot. Bonds3

About 1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid

1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155840110) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155840110
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC2CC2(NCc2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3OS.C2HF3O2/c1-8(15)14-6-9-4-11(9,7-14)13-5-10-12-2-3-16-10;3-2(4,5)1(6)7/h2-3,9,13H,4-7H2,1H3;(H,6,7)
InChIKeyYDCCFJHLOYFJAI-UHFFFAOYSA-N
XLogP1.49
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743510
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743530
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
2-[[1-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745765
(1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
CID 175846970
2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 71986834
2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 95901047
2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 95901048
N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110870064
1,1-Dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155832084
2-(Cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155833533
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155840110) is 1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CC2CC2(NCc2nccs2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YDCCFJHLOYFJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS.C2HF3O2/c1-8(15)14-6-9-4-11(9,7-14)13-5-10-12-2-3-16-10;3-2(4,5)1(6)7/h2-3,9,13H,4-7H2,1H3;(H,6,7).
What are the key properties of 1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 351.35 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).