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

C25H27FN4O4S — CID 51036977

IUPAC1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid
SMILESCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CC(C(=O)O)C3)c(C)c2)s1
InChIInChI=1S/C25H27FN4O4S/c1-4-30(23(31)19-7-5-6-8-20(19)26)25-28-27-22(35-25)17-11-15(2)21(16(3)12-17)34-10-9-29-13-18(14-29)24(32)33/h5-8,11-12,18H,4,9-10,13-14H2,1-3H3,(H,32,33)
InChIKeyGLLRIJYBHRFKMY-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.02
Rot. Bonds9

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

1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid (PubChem CID 51036977) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid
PubChem CID51036977
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid
SMILESCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CC(C(=O)O)C3)c(C)c2)s1
InChIInChI=1S/C25H27FN4O4S/c1-4-30(23(31)19-7-5-6-8-20(19)26)25-28-27-22(35-25)17-11-15(2)21(16(3)12-17)34-10-9-29-13-18(14-29)24(32)33/h5-8,11-12,18H,4,9-10,13-14H2,1-3H3,(H,32,33)
InChIKeyGLLRIJYBHRFKMY-UHFFFAOYSA-N
XLogP4.02
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid (CID 51036977) is 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)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-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid is CCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CC(C(=O)O)C3)c(C)c2)s1.
What is the InChIKey of 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?
The InChIKey is GLLRIJYBHRFKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-4-30(23(31)19-7-5-6-8-20(19)26)25-28-27-22(35-25)17-11-15(2)21(16(3)12-17)34-10-9-29-13-18(14-29)24(32)33/h5-8,11-12,18H,4,9-10,13-14H2,1-3H3,(H,32,33).
What are the key properties of 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?
1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 51036977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).