ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride

C25H27ClF3N3O6S — CID 25054552

IUPACethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1Oc2ccc(CNC(=O)C3SCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc2O1.Cl
InChIInChI=1S/C25H26F3N3O6S.ClH/c1-2-35-24(34)25-36-19-4-3-13(7-20(19)37-25)12-30-22(33)23-31(5-6-38-23)21(32)10-15(29)8-14-9-17(27)18(28)11-16(14)26;/h3-4,7,9,11,15,23,25H,2,5-6,8,10,12,29H2,1H3,(H,30,33);1H/t15-,23?,25?;/m1./s1
InChIKeyBYCNNESRBOCZLP-XDTYDRSUSA-N
MW590.02 g/mol
LogP2.66
Rot. Bonds9

About ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride

ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride (PubChem CID 25054552) has the molecular formula C25H27ClF3N3O6S and a molecular weight of 590.02 g/mol. Its IUPAC name is ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride
PubChem CID25054552
Molecular FormulaC25H27ClF3N3O6S
Molecular Weight590.02 g/mol
Exact Mass589.13
IUPAC Nameethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1Oc2ccc(CNC(=O)C3SCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc2O1.Cl
InChIInChI=1S/C25H26F3N3O6S.ClH/c1-2-35-24(34)25-36-19-4-3-13(7-20(19)37-25)12-30-22(33)23-31(5-6-38-23)21(32)10-15(29)8-14-9-17(27)18(28)11-16(14)26;/h3-4,7,9,11,15,23,25H,2,5-6,8,10,12,29H2,1H3,(H,30,33);1H/t15-,23?,25?;/m1./s1
InChIKeyBYCNNESRBOCZLP-XDTYDRSUSA-N
XLogP2.66
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.02
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride (CID 25054552) is ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride is CCOC(=O)C1Oc2ccc(CNC(=O)C3SCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc2O1.Cl.
What is the InChIKey of ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride?
The InChIKey is BYCNNESRBOCZLP-XDTYDRSUSA-N. The full InChI is InChI=1S/C25H26F3N3O6S.ClH/c1-2-35-24(34)25-36-19-4-3-13(7-20(19)37-25)12-30-22(33)23-31(5-6-38-23)21(32)10-15(29)8-14-9-17(27)18(28)11-16(14)26;/h3-4,7,9,11,15,23,25H,2,5-6,8,10,12,29H2,1H3,(H,30,33);1H/t15-,23?,25?;/m1./s1.
What are the key properties of ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride?
ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride has a molecular weight of 590.02 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-1,3-benzodioxole-2-carboxylate;hydrochloride is sourced from PubChem (CID 25054552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).