3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide

C25H25N3O2S — CID 16939124

About 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide

3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 16939124) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 16939124
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccccn3)C(=O)CCOc3ccccc3)nc12
• InChI: InChI=1S/C25H25N3O2S/c1-18(2)21-12-8-13-22-24(21)27-25(31-22)28(17-19-9-6-7-15-26-19)23(29)14-16-30-20-10-4-3-5-11-20/h3-13,15,18H,14,16-17H2,1-2H3
• InChIKey: OWVDMDGZIVAAPU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 16939124) is 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is CC(C)c1cccc2sc(N(Cc3ccccn3)C(=O)CCOc3ccccc3)nc12.

What is the InChIKey of 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is OWVDMDGZIVAAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-18(2)21-12-8-13-22-24(21)27-25(31-22)28(17-19-9-6-7-15-26-19)23(29)14-16-30-20-10-4-3-5-11-20/h3-13,15,18H,14,16-17H2,1-2H3.

What are the key properties of 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 431.56 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 16939124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).