(3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide

C28H33N5O3S — CID 125158807

About (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide

(3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide (PubChem CID 125158807) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide
• PubChem CID: 125158807
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide
• SMILES: Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N(C)[C@@H](C)c5cccs5)C4)c3C2=O)n1
• InChI: InChI=1S/C28H33N5O3S/c1-18-16-19(2)33(29-18)14-13-32-27(35)22-9-5-10-23(25(22)28(32)36)31-12-6-8-21(17-31)26(34)30(4)20(3)24-11-7-15-37-24/h5,7,9-11,15-16,20-21H,6,8,12-14,17H2,1-4H3/t20-,21-/m0/s1
• InChIKey: VDCXUGBHWBBAEJ-SFTDATJTSA-N
• XLogP: 4.29
• TPSA: 78.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
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 (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide (CID 125158807) is (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide is Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N(C)[C@@H](C)c5cccs5)C4)c3C2=O)n1.

What is the InChIKey of (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide?

The InChIKey is VDCXUGBHWBBAEJ-SFTDATJTSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-18-16-19(2)33(29-18)14-13-32-27(35)22-9-5-10-23(25(22)28(32)36)31-12-6-8-21(17-31)26(34)30(4)20(3)24-11-7-15-37-24/h5,7,9-11,15-16,20-21H,6,8,12-14,17H2,1-4H3/t20-,21-/m0/s1.

What are the key properties of (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide?

(3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 125158807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).