N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid

C17H23F3N2O3S — CID 155826728

IUPACN-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)CC1[C@H]2CN(Cc3cccs3)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2OS.C2HF3O2/c1-10(2)16-15(18)6-12-13-8-17(9-14(12)13)7-11-4-3-5-19-11;3-2(4,5)1(6)7/h3-5,10,12-14H,6-9H2,1-2H3,(H,16,18);(H,6,7)/t12?,13-,14+;
InChIKeyHDQWGYFDFKJCBW-PCMHIUKPSA-N
MW392.44 g/mol
LogP2.97
Rot. Bonds5

About N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid

N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155826728) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155826728
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC NameN-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)CC1[C@H]2CN(Cc3cccs3)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2OS.C2HF3O2/c1-10(2)16-15(18)6-12-13-8-17(9-14(12)13)7-11-4-3-5-19-11;3-2(4,5)1(6)7/h3-5,10,12-14H,6-9H2,1-2H3,(H,16,18);(H,6,7)/t12?,13-,14+;
InChIKeyHDQWGYFDFKJCBW-PCMHIUKPSA-N
XLogP2.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Methyl 1-{3-(2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl}-4-piperidinecarboxylate
CID 3849750
2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7682110
9-[(5-Methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742266
9-[(5-Methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742273
N,N-dimethyl-2-[2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742435
N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742439
1-[2-(Dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745560
1-Benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118747935
(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021810
(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023632
Tert-butyl-[2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid
CID 118432714
tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid
CID 118432717

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155826728) is N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)CC1[C@H]2CN(Cc3cccs3)C[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HDQWGYFDFKJCBW-PCMHIUKPSA-N. The full InChI is InChI=1S/C15H22N2OS.C2HF3O2/c1-10(2)16-15(18)6-12-13-8-17(9-14(12)13)7-11-4-3-5-19-11;3-2(4,5)1(6)7/h3-5,10,12-14H,6-9H2,1-2H3,(H,16,18);(H,6,7)/t12?,13-,14+;.
What are the key properties of N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid?
N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 392.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-[(1R,5S)-3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).