4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide

C25H25Cl2N3O2S — CID 508736

IUPAC4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1cccs1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25Cl2N3O2S/c26-19-7-3-17(4-8-19)15-30-12-11-21(16-30)28-25(32)23(14-22-2-1-13-33-22)29-24(31)18-5-9-20(27)10-6-18/h1-10,13,21,23H,11-12,14-16H2,(H,28,32)(H,29,31)/t21-,23+/m1/s1
InChIKeyZAVVJKHLOHKGSW-GGAORHGYSA-N
MW502.47 g/mol
LogP4.79
Rot. Bonds8

About 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide

4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide (PubChem CID 508736) has the molecular formula C25H25Cl2N3O2S and a molecular weight of 502.47 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide
PubChem CID508736
Molecular FormulaC25H25Cl2N3O2S
Molecular Weight502.47 g/mol
Exact Mass501.10
IUPAC Name4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1cccs1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25Cl2N3O2S/c26-19-7-3-17(4-8-19)15-30-12-11-21(16-30)28-25(32)23(14-22-2-1-13-33-22)29-24(31)18-5-9-20(27)10-6-18/h1-10,13,21,23H,11-12,14-16H2,(H,28,32)(H,29,31)/t21-,23+/m1/s1
InChIKeyZAVVJKHLOHKGSW-GGAORHGYSA-N
XLogP4.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-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 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide (CID 508736) is 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide is O=C(N[C@@H](Cc1cccs1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide?
The InChIKey is ZAVVJKHLOHKGSW-GGAORHGYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2S/c26-19-7-3-17(4-8-19)15-30-12-11-21(16-30)28-25(32)23(14-22-2-1-13-33-22)29-24(31)18-5-9-20(27)10-6-18/h1-10,13,21,23H,11-12,14-16H2,(H,28,32)(H,29,31)/t21-,23+/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide?
4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide has a molecular weight of 502.47 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 508736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).