1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid

C27H33FN4O3S — CID 53241471

About 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid

1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid (PubChem CID 53241471) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid
• PubChem CID: 53241471
• Molecular Formula: C27H33FN4O3S
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid
• SMILES: CCCCN(Cc1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CC(C(=O)O)C3)c(C)c2)s1
• InChI: InChI=1S/C27H33FN4O3S/c1-4-5-10-32(17-20-8-6-7-9-23(20)28)27-30-29-25(36-27)21-13-18(2)24(19(3)14-21)35-12-11-31-15-22(16-31)26(33)34/h6-9,13-14,22H,4-5,10-12,15-17H2,1-3H3,(H,33,34)
• InChIKey: YWXRGQIXEKYILG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid (CID 53241471) is 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid is CCCCN(Cc1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CC(C(=O)O)C3)c(C)c2)s1.

What is the InChIKey of 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?

The InChIKey is YWXRGQIXEKYILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3S/c1-4-5-10-32(17-20-8-6-7-9-23(20)28)27-30-29-25(36-27)21-13-18(2)24(19(3)14-21)35-12-11-31-15-22(16-31)26(33)34/h6-9,13-14,22H,4-5,10-12,15-17H2,1-3H3,(H,33,34).

What are the key properties of 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?

1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid has a molecular weight of 512.65 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53241471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).