3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C25H25N3O3S — CID 16939233

About 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 16939233) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 16939233
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cc(OC)cc(C(=O)N(Cc2cccnc2)c2nc3c(C(C)C)cccc3s2)c1
• InChI: InChI=1S/C25H25N3O3S/c1-16(2)21-8-5-9-22-23(21)27-25(32-22)28(15-17-7-6-10-26-14-17)24(29)18-11-19(30-3)13-20(12-18)31-4/h5-14,16H,15H2,1-4H3
• InChIKey: NDNYLRDWWWWFMI-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 16939233) is 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1cc(OC)cc(C(=O)N(Cc2cccnc2)c2nc3c(C(C)C)cccc3s2)c1.

What is the InChIKey of 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is NDNYLRDWWWWFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16(2)21-8-5-9-22-23(21)27-25(32-22)28(15-17-7-6-10-26-14-17)24(29)18-11-19(30-3)13-20(12-18)31-4/h5-14,16H,15H2,1-4H3.

What are the key properties of 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 447.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 16939233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).