N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

C27H27N3O4S — CID 55806874

About N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (PubChem CID 55806874) 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]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
• PubChem CID: 55806874
• 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]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
• SMILES: COc1cc(C(C)NC(=O)c2ccccc2SCc2cc(C)no2)ccc1OCc1ccncc1
• InChI: InChI=1S/C27H27N3O4S/c1-18-14-22(34-30-18)17-35-26-7-5-4-6-23(26)27(31)29-19(2)21-8-9-24(25(15-21)32-3)33-16-20-10-12-28-13-11-20/h4-15,19H,16-17H2,1-3H3,(H,29,31)
• InChIKey: JIXRAOWCZKAMSN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 86.48 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	5.75
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]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

The IUPAC name of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (CID 55806874) is N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

What is the SMILES notation for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

The canonical SMILES for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is COc1cc(C(C)NC(=O)c2ccccc2SCc2cc(C)no2)ccc1OCc1ccncc1.

What is the InChIKey of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

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

What are the key properties of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 489.60 g/mol, XLogP of 5.75, 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]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55806874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).