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

C25H27FN4O3S — CID 58390878

IUPAC1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C25H27FN4O3S/c1-2-3-13-30(23(31)20-6-4-5-7-21(20)26)25-28-27-22(34-25)18-10-8-17(9-11-18)15-29-14-12-19(16-29)24(32)33/h4-11,19H,2-3,12-16H2,1H3,(H,32,33)
InChIKeyWNCNOVKBUUWQLZ-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.70
Rot. Bonds9

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

1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58390878) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58390878
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Name1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C25H27FN4O3S/c1-2-3-13-30(23(31)20-6-4-5-7-21(20)26)25-28-27-22(34-25)18-10-8-17(9-11-18)15-29-14-12-19(16-29)24(32)33/h4-11,19H,2-3,12-16H2,1H3,(H,32,33)
InChIKeyWNCNOVKBUUWQLZ-UHFFFAOYSA-N
XLogP4.70
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 58390878) is 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)C3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WNCNOVKBUUWQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-2-3-13-30(23(31)20-6-4-5-7-21(20)26)25-28-27-22(34-25)18-10-8-17(9-11-18)15-29-14-12-19(16-29)24(32)33/h4-11,19H,2-3,12-16H2,1H3,(H,32,33).
What are the key properties of 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58390878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).