N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide

C36H41N5O6S2 — CID 23627778

About N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide

N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide (PubChem CID 23627778) has the molecular formula C36H41N5O6S2 and a molecular weight of 703.89 g/mol. Its IUPAC name is N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
• PubChem CID: 23627778
• Molecular Formula: C36H41N5O6S2
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.25
• IUPAC Name: N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
• SMILES: COc1ccc([C@@H](CCNS(=O)(=O)c2sc(C)nc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C36H41N5O6S2/c1-23-36(48-25(3)38-23)49(44,45)37-17-16-29(27-14-15-31(46-4)32(22-27)47-5)41-34(42)28-12-9-13-30(33(28)35(41)43)40-20-18-39(19-21-40)24(2)26-10-7-6-8-11-26/h6-15,22,24,29,37H,16-21H2,1-5H3/t24-,29-/m1/s1
• InChIKey: OIWCCWOGMJGFJI-FUFSCUOVSA-N
• XLogP: 5.37
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?

The IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide (CID 23627778) is N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide.

What is the SMILES notation for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?

The canonical SMILES for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide is COc1ccc([C@@H](CCNS(=O)(=O)c2sc(C)nc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?

The InChIKey is OIWCCWOGMJGFJI-FUFSCUOVSA-N. The full InChI is InChI=1S/C36H41N5O6S2/c1-23-36(48-25(3)38-23)49(44,45)37-17-16-29(27-14-15-31(46-4)32(22-27)47-5)41-34(42)28-12-9-13-30(33(28)35(41)43)40-20-18-39(19-21-40)24(2)26-10-7-6-8-11-26/h6-15,22,24,29,37H,16-21H2,1-5H3/t24-,29-/m1/s1.

What are the key properties of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?

N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide has a molecular weight of 703.89 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 23627778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).