1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C26H30N4O5S2 — CID 98276349

About 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 98276349) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 98276349
• Molecular Formula: C26H30N4O5S2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.17
• IUPAC Name: 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• SMILES: CCOc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)C[C@H](C)N5C(C)=O)CC3)sc2c1
• InChI: InChI=1S/C26H30N4O5S2/c1-4-35-20-5-7-22-24(15-20)36-26(27-22)28-25(32)18-9-11-29(12-10-18)37(33,34)21-6-8-23-19(14-21)13-16(2)30(23)17(3)31/h5-8,14-16,18H,4,9-13H2,1-3H3,(H,27,28,32)/t16-/m0/s1
• InChIKey: MSOOBHAAUCJGAT-INIZCTEOSA-N
• XLogP: 4.03
• TPSA: 108.91 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	542.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 98276349) is 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is CCOc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)C[C@H](C)N5C(C)=O)CC3)sc2c1.

What is the InChIKey of 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is MSOOBHAAUCJGAT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-4-35-20-5-7-22-24(15-20)36-26(27-22)28-25(32)18-9-11-29(12-10-18)37(33,34)21-6-8-23-19(14-21)13-16(2)30(23)17(3)31/h5-8,14-16,18H,4,9-13H2,1-3H3,(H,27,28,32)/t16-/m0/s1.

What are the key properties of 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 98276349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).