(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide

C28H27N3O5S — CID 125169409

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide (PubChem CID 125169409) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide
• PubChem CID: 125169409
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide
• SMILES: C[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NCc4ccc5c(c4)OCO5)C3)c2C1=O
• InChI: InChI=1S/C28H27N3O5S/c1-17(24-8-4-12-37-24)31-27(33)20-6-2-7-21(25(20)28(31)34)30-11-3-5-19(15-30)26(32)29-14-18-9-10-22-23(13-18)36-16-35-22/h2,4,6-10,12-13,17,19H,3,5,11,14-16H2,1H3,(H,29,32)/t17-,19+/m0/s1
• InChIKey: WYWDBSRBZBXJLW-PKOBYXMFSA-N
• XLogP: 4.37
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.37
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)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide (CID 125169409) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide is C[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NCc4ccc5c(c4)OCO5)C3)c2C1=O.

What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide?

The InChIKey is WYWDBSRBZBXJLW-PKOBYXMFSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-17(24-8-4-12-37-24)31-27(33)20-6-2-7-21(25(20)28(31)34)30-11-3-5-19(15-30)26(32)29-14-18-9-10-22-23(13-18)36-16-35-22/h2,4,6-10,12-13,17,19H,3,5,11,14-16H2,1H3,(H,29,32)/t17-,19+/m0/s1.

What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide?

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 125169409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).