1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C25H28N4O4S — CID 45377938

About 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 45377938) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 45377938
• Molecular Formula: C25H28N4O4S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.18
• IUPAC Name: 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)c1ccccc1OC)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
• InChI: InChI=1S/C25H28N4O4S/c1-3-4-13-29(23(30)20-7-5-6-8-21(20)33-2)25-27-26-22(34-25)18-11-9-17(10-12-18)14-28-15-19(16-28)24(31)32/h5-12,19H,3-4,13-16H2,1-2H3,(H,31,32)
• InChIKey: IJBNXIMMWUNDDN-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 45377938) is 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCN(C(=O)c1ccccc1OC)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1.

What is the InChIKey of 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is IJBNXIMMWUNDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-3-4-13-29(23(30)20-7-5-6-8-21(20)33-2)25-27-26-22(34-25)18-11-9-17(10-12-18)14-28-15-19(16-28)24(31)32/h5-12,19H,3-4,13-16H2,1-2H3,(H,31,32).

What are the key properties of 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[butyl-(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 45377938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).