3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide

C24H23N3O2S — CID 55902120

About 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide (PubChem CID 55902120) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide
• PubChem CID: 55902120
• Molecular Formula: C24H23N3O2S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.15
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide
• SMILES: CC(NC(=O)CCc1nc2ccccc2s1)c1cccc(OCc2ccccn2)c1
• InChI: InChI=1S/C24H23N3O2S/c1-17(18-7-6-9-20(15-18)29-16-19-8-4-5-14-25-19)26-23(28)12-13-24-27-21-10-2-3-11-22(21)30-24/h2-11,14-15,17H,12-13,16H2,1H3,(H,26,28)
• InChIKey: HKDCVTHFKVPQFO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide (CID 55902120) is 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide is CC(NC(=O)CCc1nc2ccccc2s1)c1cccc(OCc2ccccn2)c1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide?

The InChIKey is HKDCVTHFKVPQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-17(18-7-6-9-20(15-18)29-16-19-8-4-5-14-25-19)26-23(28)12-13-24-27-21-10-2-3-11-22(21)30-24/h2-11,14-15,17H,12-13,16H2,1H3,(H,26,28).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide?

3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide has a molecular weight of 417.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide is sourced from PubChem (CID 55902120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).