(3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H26N2O3S — CID 30523490

About (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 30523490) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 30523490
• Molecular Formula: C21H26N2O3S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.17
• IUPAC Name: (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC1CCN([C@H](CNC(=O)[C@@H]2COc3ccccc3O2)c2cccs2)CC1
• InChI: InChI=1S/C21H26N2O3S/c1-15-8-10-23(11-9-15)16(20-7-4-12-27-20)13-22-21(24)19-14-25-17-5-2-3-6-18(17)26-19/h2-7,12,15-16,19H,8-11,13-14H2,1H3,(H,22,24)/t16-,19+/m1/s1
• InChIKey: IPCQGTGJANYTPY-APWZRJJASA-N
• XLogP: 3.48
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 30523490) is (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1CCN([C@H](CNC(=O)[C@@H]2COc3ccccc3O2)c2cccs2)CC1.

What is the InChIKey of (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is IPCQGTGJANYTPY-APWZRJJASA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-8-10-23(11-9-15)16(20-7-4-12-27-20)13-22-21(24)19-14-25-17-5-2-3-6-18(17)26-19/h2-7,12,15-16,19H,8-11,13-14H2,1H3,(H,22,24)/t16-,19+/m1/s1.

What are the key properties of (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 30523490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).