(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile

C21H23F3N4O2S — CID 25233795

IUPAC(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#C[C@H]1CSCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O2S/c22-21(23,24)14-3-1-12(2-4-14)19(29)28-15-5-6-16(28)8-13(7-15)18(26)20(30)27-11-31-10-17(27)9-25/h1-4,13,15-18H,5-8,10-11,26H2/t13?,15?,16?,17-,18-/m0/s1
InChIKeyZQQLRQQMSXOKBZ-NFOXXYIBSA-N
MW452.50 g/mol
LogP2.84
Rot. Bonds3

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

(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 25233795) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID25233795
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Name(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#C[C@H]1CSCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O2S/c22-21(23,24)14-3-1-12(2-4-14)19(29)28-15-5-6-16(28)8-13(7-15)18(26)20(30)27-11-31-10-17(27)9-25/h1-4,13,15-18H,5-8,10-11,26H2/t13?,15?,16?,17-,18-/m0/s1
InChIKeyZQQLRQQMSXOKBZ-NFOXXYIBSA-N
XLogP2.84
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 25233795) is (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile is N#C[C@H]1CSCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is ZQQLRQQMSXOKBZ-NFOXXYIBSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c22-21(23,24)14-3-1-12(2-4-14)19(29)28-15-5-6-16(28)8-13(7-15)18(26)20(30)27-11-31-10-17(27)9-25/h1-4,13,15-18H,5-8,10-11,26H2/t13?,15?,16?,17-,18-/m0/s1.
What are the key properties of (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile?
(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 452.50 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 25233795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).