N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

C₂₇H₂₈N₆O₂S₂ — CID 155566160

About N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155566160) has the molecular formula C₂₇H₂₈N₆O₂S₂ and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

• Compound Name: N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
• PubChem CID: 155566160
• Molecular Formula: C₂₇H₂₈N₆O₂S₂
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.17
• IUPAC Name: N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc5[nH]ncc45)ccc3s1)CCNC2
• InChI: InChI=1S/C27H28N6O2S2/c1-35-12-11-28-10-8-24(34)32-27-25(18-7-9-29-15-23(18)37-27)26-31-21-13-16(5-6-22(21)36-26)17-3-2-4-20-19(17)14-30-33-20/h2-6,13-14,28-29H,7-12,15H2,1H3,(H,30,33)(H,32,34)
• InChIKey: LONGCLHJYPAYLW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?

The IUPAC name of N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155566160) is N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

What is the SMILES notation for N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?

The canonical SMILES for N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc5[nH]ncc45)ccc3s1)CCNC2.

What is the InChIKey of N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?

The InChIKey is LONGCLHJYPAYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S2/c1-35-12-11-28-10-8-24(34)32-27-25(18-7-9-29-15-23(18)37-27)26-31-21-13-16(5-6-22(21)36-26)17-3-2-4-20-19(17)14-30-33-20/h2-6,13-14,28-29H,7-12,15H2,1H3,(H,30,33)(H,32,34).

What are the key properties of N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?

N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 532.70 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155566160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155566160 — identifiers, structure, computed properties (public domain)

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