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

C28H33FN4O4S — CID 51036763

IUPAC1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCC(C(=O)O)C3)c(C)c2)s1
InChIInChI=1S/C28H33FN4O4S/c1-4-5-11-33(26(34)22-8-6-7-9-23(22)29)28-31-30-25(38-28)21-15-18(2)24(19(3)16-21)37-14-13-32-12-10-20(17-32)27(35)36/h6-9,15-16,20H,4-5,10-14,17H2,1-3H3,(H,35,36)
InChIKeyFHNDWANYXOHXTC-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.19
Rot. Bonds11

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

1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 51036763) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID51036763
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCC(C(=O)O)C3)c(C)c2)s1
InChIInChI=1S/C28H33FN4O4S/c1-4-5-11-33(26(34)22-8-6-7-9-23(22)29)28-31-30-25(38-28)21-15-18(2)24(19(3)16-21)37-14-13-32-12-10-20(17-32)27(35)36/h6-9,15-16,20H,4-5,10-14,17H2,1-3H3,(H,35,36)
InChIKeyFHNDWANYXOHXTC-UHFFFAOYSA-N
XLogP5.19
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.19
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-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid (CID 51036763) is 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCC(C(=O)O)C3)c(C)c2)s1.
What is the InChIKey of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FHNDWANYXOHXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-4-5-11-33(26(34)22-8-6-7-9-23(22)29)28-31-30-25(38-28)21-15-18(2)24(19(3)16-21)37-14-13-32-12-10-20(17-32)27(35)36/h6-9,15-16,20H,4-5,10-14,17H2,1-3H3,(H,35,36).
What are the key properties of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid?
1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 540.66 g/mol, XLogP of 5.19, 11 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-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 51036763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).