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

C29H32FN5O3S2 — CID 155547179

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

3-fluoro-4-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide (PubChem CID 155547179) has the molecular formula C29H32FN5O3S2 and a molecular weight of 581.74 g/mol. Its IUPAC name is 3-fluoro-4-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide
• PubChem CID: 155547179
• Molecular Formula: C29H32FN5O3S2
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.19
• IUPAC Name: 3-fluoro-4-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)N(C)C)cc4F)ccc3s1)CCNC2
• InChI: InChI=1S/C29H32FN5O3S2/c1-35(2)29(37)18-4-6-19(21(30)14-18)17-5-7-23-22(15-17)33-27(39-23)26-20-8-10-32-16-24(20)40-28(26)34-25(36)9-11-31-12-13-38-3/h4-7,14-15,31-32H,8-13,16H2,1-3H3,(H,34,36)
• InChIKey: OETPCXNHLKLAHZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
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 3-fluoro-4-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide?

The IUPAC name of 3-fluoro-4-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide (CID 155547179) is 3-fluoro-4-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide.

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

The canonical SMILES for 3-fluoro-4-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)N(C)C)cc4F)ccc3s1)CCNC2.

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

The InChIKey is OETPCXNHLKLAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3S2/c1-35(2)29(37)18-4-6-19(21(30)14-18)17-5-7-23-22(15-17)33-27(39-23)26-20-8-10-32-16-24(20)40-28(26)34-25(36)9-11-31-12-13-38-3/h4-7,14-15,31-32H,8-13,16H2,1-3H3,(H,34,36).

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

3-fluoro-4-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide has a molecular weight of 581.74 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155547179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).