N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide

C27H27N3O4S — CID 55806616

About N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide

N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide (PubChem CID 55806616) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
• PubChem CID: 55806616
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
• SMILES: COc1cc(C(C)NC(=O)c2cccc(OCc3csc(C)n3)c2)ccc1OCc1ccncc1
• InChI: InChI=1S/C27H27N3O4S/c1-18(21-7-8-25(26(14-21)32-3)34-15-20-9-11-28-12-10-20)29-27(31)22-5-4-6-24(13-22)33-16-23-17-35-19(2)30-23/h4-14,17-18H,15-16H2,1-3H3,(H,29,31)
• InChIKey: KUWHPMAWEZOUAP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide (CID 55806616) is N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide.

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

The canonical SMILES for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide is COc1cc(C(C)NC(=O)c2cccc(OCc3csc(C)n3)c2)ccc1OCc1ccncc1.

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

The InChIKey is KUWHPMAWEZOUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-18(21-7-8-25(26(14-21)32-3)34-15-20-9-11-28-12-10-20)29-27(31)22-5-4-6-24(13-22)33-16-23-17-35-19(2)30-23/h4-14,17-18H,15-16H2,1-3H3,(H,29,31).

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

N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide has a molecular weight of 489.60 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide is sourced from PubChem (CID 55806616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).