N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide

C25H28N2O2S — CID 98086170

IUPACN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
SMILESO=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C25H28N2O2S/c28-23-16-30-25(27(23)13-12-17-4-2-1-3-5-17)20-10-8-19(9-11-20)24(29)26-22-15-18-6-7-21(22)14-18/h1-5,8-11,18,21-22,25H,6-7,12-16H2,(H,26,29)/t18-,21-,22-,25-/m1/s1
InChIKeyYOUQHJJLFBKVEF-PXOHRUDZSA-N
MW420.58 g/mol
LogP4.42
Rot. Bonds6

About N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide

N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (PubChem CID 98086170) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
PubChem CID98086170
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC NameN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
SMILESO=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C25H28N2O2S/c28-23-16-30-25(27(23)13-12-17-4-2-1-3-5-17)20-10-8-19(9-11-20)24(29)26-22-15-18-6-7-21(22)14-18/h1-5,8-11,18,21-22,25H,6-7,12-16H2,(H,26,29)/t18-,21-,22-,25-/m1/s1
InChIKeyYOUQHJJLFBKVEF-PXOHRUDZSA-N
XLogP4.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide 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 N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The IUPAC name of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (CID 98086170) is N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.
What is the SMILES notation for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The canonical SMILES for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is O=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The InChIKey is YOUQHJJLFBKVEF-PXOHRUDZSA-N. The full InChI is InChI=1S/C25H28N2O2S/c28-23-16-30-25(27(23)13-12-17-4-2-1-3-5-17)20-10-8-19(9-11-20)24(29)26-22-15-18-6-7-21(22)14-18/h1-5,8-11,18,21-22,25H,6-7,12-16H2,(H,26,29)/t18-,21-,22-,25-/m1/s1.
What are the key properties of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide has a molecular weight of 420.58 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is sourced from PubChem (CID 98086170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).