1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid

C17H22F3N3O3S — CID 155836833

IUPAC1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1[C@H]2CN(Cc3nccs3)C[C@@H]12)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c19-15(18-4-1-2-5-18)7-11-12-8-17(9-13(11)12)10-14-16-3-6-20-14;3-2(4,5)1(6)7/h3,6,11-13H,1-2,4-5,7-10H2;(H,6,7)/t11?,12-,13+;
InChIKeyWIESIMPLLCPNDI-XCJHQLQTSA-N
MW405.44 g/mol
LogP2.47
Rot. Bonds4

About 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid

1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155836833) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155836833
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1[C@H]2CN(Cc3nccs3)C[C@@H]12)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c19-15(18-4-1-2-5-18)7-11-12-8-17(9-13(11)12)10-14-16-3-6-20-14;3-2(4,5)1(6)7/h3,6,11-13H,1-2,4-5,7-10H2;(H,6,7)/t11?,12-,13+;
InChIKeyWIESIMPLLCPNDI-XCJHQLQTSA-N
XLogP2.47
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118746773
1-Methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742899
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
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
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
2-[[1-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745765
1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746772
(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021700
(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

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155836833) is 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1[C@H]2CN(Cc3nccs3)C[C@@H]12)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WIESIMPLLCPNDI-XCJHQLQTSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c19-15(18-4-1-2-5-18)7-11-12-8-17(9-13(11)12)10-14-16-3-6-20-14;3-2(4,5)1(6)7/h3,6,11-13H,1-2,4-5,7-10H2;(H,6,7)/t11?,12-,13+;.
What are the key properties of 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid?
1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).