(3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide

C27H28N4O4S — CID 51901241

About (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide

(3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide (PubChem CID 51901241) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 51901241
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• SMILES: COc1ccc(N2C(=O)c3cccc(N4CCC[C@@H](C(=O)N[C@H](C)c5csc(C)n5)C4)c3C2=O)cc1
• InChI: InChI=1S/C27H28N4O4S/c1-16(22-15-36-17(2)29-22)28-25(32)18-6-5-13-30(14-18)23-8-4-7-21-24(23)27(34)31(26(21)33)19-9-11-20(35-3)12-10-19/h4,7-12,15-16,18H,5-6,13-14H2,1-3H3,(H,28,32)/t16-,18-/m1/s1
• InChIKey: YZQXDPBGNLZMSZ-SJLPKXTDSA-N
• XLogP: 4.35
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide (CID 51901241) is (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide is COc1ccc(N2C(=O)c3cccc(N4CCC[C@@H](C(=O)N[C@H](C)c5csc(C)n5)C4)c3C2=O)cc1.

What is the InChIKey of (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is YZQXDPBGNLZMSZ-SJLPKXTDSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-16(22-15-36-17(2)29-22)28-25(32)18-6-5-13-30(14-18)23-8-4-7-21-24(23)27(34)31(26(21)33)19-9-11-20(35-3)12-10-19/h4,7-12,15-16,18H,5-6,13-14H2,1-3H3,(H,28,32)/t16-,18-/m1/s1.

What are the key properties of (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide?

(3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 51901241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).