N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide

C22H25N3O3S — CID 5116608

About N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide

N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide (PubChem CID 5116608) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
• PubChem CID: 5116608
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
• SMILES: CCC(C)NC(=O)Cc1ccc(Oc2nc(Cc3cccc(OC)c3)ns2)cc1
• InChI: InChI=1S/C22H25N3O3S/c1-4-15(2)23-21(26)14-16-8-10-18(11-9-16)28-22-24-20(25-29-22)13-17-6-5-7-19(12-17)27-3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)
• InChIKey: VHRBSIMSPDWZBB-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide?

The IUPAC name of N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide (CID 5116608) is N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide.

What is the SMILES notation for N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide?

The canonical SMILES for N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide is CCC(C)NC(=O)Cc1ccc(Oc2nc(Cc3cccc(OC)c3)ns2)cc1.

What is the InChIKey of N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide?

The InChIKey is VHRBSIMSPDWZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-15(2)23-21(26)14-16-8-10-18(11-9-16)28-22-24-20(25-29-22)13-17-6-5-7-19(12-17)27-3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26).

What are the key properties of N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide?

N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide is sourced from PubChem (CID 5116608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).