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

C25H26FN5O2S2 — CID 155148084

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

N-[3-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155148084) has the molecular formula C25H26FN5O2S2 and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[3-[6-(2-fluoro-4-pyridinyl)-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-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
• PubChem CID: 155148084
• Molecular Formula: C25H26FN5O2S2
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.15
• IUPAC Name: N-[3-[6-(2-fluoro-4-pyridinyl)-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-c1nc3ccc(-c4ccnc(F)c4)cc3s1)CCNC2
• InChI: InChI=1S/C25H26FN5O2S2/c1-33-11-10-27-8-6-22(32)31-25-23(17-5-7-28-14-20(17)35-25)24-30-18-3-2-15(12-19(18)34-24)16-4-9-29-21(26)13-16/h2-4,9,12-13,27-28H,5-8,10-11,14H2,1H3,(H,31,32)
• InChIKey: KRPYAXRUSOXUOK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-fluoro-4-pyridinyl)-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-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155148084) is N-[3-[6-(2-fluoro-4-pyridinyl)-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-[6-(2-fluoro-4-pyridinyl)-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-[6-(2-fluoro-4-pyridinyl)-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-c1nc3ccc(-c4ccnc(F)c4)cc3s1)CCNC2.

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

The InChIKey is KRPYAXRUSOXUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S2/c1-33-11-10-27-8-6-22(32)31-25-23(17-5-7-28-14-20(17)35-25)24-30-18-3-2-15(12-19(18)34-24)16-4-9-29-21(26)13-16/h2-4,9,12-13,27-28H,5-8,10-11,14H2,1H3,(H,31,32).

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

N-[3-[6-(2-fluoro-4-pyridinyl)-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 511.65 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(2-fluoro-4-pyridinyl)-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 155148084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).