(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone

C20H24F3N3O2S — CID 25233797

IUPAC(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESN[C@H](C(=O)N1CCSC1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N3O2S/c21-20(22,23)14-3-1-12(2-4-14)18(27)26-15-5-6-16(26)10-13(9-15)17(24)19(28)25-7-8-29-11-25/h1-4,13,15-17H,5-11,24H2/t13?,15?,16?,17-/m0/s1
InChIKeyHHASJHHNZHSFHQ-MYGHFWBESA-N
MW427.49 g/mol
LogP2.95
Rot. Bonds3

About (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone

(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 25233797) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID25233797
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESN[C@H](C(=O)N1CCSC1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N3O2S/c21-20(22,23)14-3-1-12(2-4-14)18(27)26-15-5-6-16(26)10-13(9-15)17(24)19(28)25-7-8-29-11-25/h1-4,13,15-17H,5-11,24H2/t13?,15?,16?,17-/m0/s1
InChIKeyHHASJHHNZHSFHQ-MYGHFWBESA-N
XLogP2.95
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone (CID 25233797) is (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone is N[C@H](C(=O)N1CCSC1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is HHASJHHNZHSFHQ-MYGHFWBESA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c21-20(22,23)14-3-1-12(2-4-14)18(27)26-15-5-6-16(26)10-13(9-15)17(24)19(28)25-7-8-29-11-25/h1-4,13,15-17H,5-11,24H2/t13?,15?,16?,17-/m0/s1.
What are the key properties of (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 427.49 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 25233797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).