3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

C26H29N3O5S — CID 11363946

About 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 11363946) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 11363946
• Molecular Formula: C26H29N3O5S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.18
• IUPAC Name: 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
• SMILES: CC(C)Oc1cc(Oc2ccc(C(=O)NCC3CCOCC3)cc2)cc(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C26H29N3O5S/c1-17(2)33-22-13-20(25(31)29-26-27-9-12-35-26)14-23(15-22)34-21-5-3-19(4-6-21)24(30)28-16-18-7-10-32-11-8-18/h3-6,9,12-15,17-18H,7-8,10-11,16H2,1-2H3,(H,28,30)(H,27,29,31)
• InChIKey: LEZQEZABJZLHHC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (CID 11363946) is 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is CC(C)Oc1cc(Oc2ccc(C(=O)NCC3CCOCC3)cc2)cc(C(=O)Nc2nccs2)c1.

What is the InChIKey of 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is LEZQEZABJZLHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-17(2)33-22-13-20(25(31)29-26-27-9-12-35-26)14-23(15-22)34-21-5-3-19(4-6-21)24(30)28-16-18-7-10-32-11-8-18/h3-6,9,12-15,17-18H,7-8,10-11,16H2,1-2H3,(H,28,30)(H,27,29,31).

What are the key properties of 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 495.60 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 11363946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).