4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide

C27H27N3O2S — CID 87464231

About 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide

4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 87464231) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 87464231
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide
• SMILES: CC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(C(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C27H27N3O2S/c1-27(2,3)24(19-7-9-21(10-8-19)25(31)30-26-29-16-17-33-26)20-11-13-23(14-12-20)32-18-22-6-4-5-15-28-22/h4-17,24H,18H2,1-3H3,(H,29,30,31)
• InChIKey: PXBFMRAPBAGDFR-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide (CID 87464231) is 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide is CC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(C(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is PXBFMRAPBAGDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-27(2,3)24(19-7-9-21(10-8-19)25(31)30-26-29-16-17-33-26)20-11-13-23(14-12-20)32-18-22-6-4-5-15-28-22/h4-17,24H,18H2,1-3H3,(H,29,30,31).

What are the key properties of 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide?

4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 457.60 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87464231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).