1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C23H23FN4O3S — CID 45378098

IUPAC1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C23H23FN4O3S/c1-2-11-28(21(29)18-5-3-4-6-19(18)24)23-26-25-20(32-23)16-9-7-15(8-10-16)12-27-13-17(14-27)22(30)31/h3-10,17H,2,11-14H2,1H3,(H,30,31)
InChIKeyZUOAULGCZMGYNY-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.92
Rot. Bonds8

About 1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 45378098) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID45378098
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C23H23FN4O3S/c1-2-11-28(21(29)18-5-3-4-6-19(18)24)23-26-25-20(32-23)16-9-7-15(8-10-16)12-27-13-17(14-27)22(30)31/h3-10,17H,2,11-14H2,1H3,(H,30,31)
InChIKeyZUOAULGCZMGYNY-UHFFFAOYSA-N
XLogP3.92
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 45378098) is 1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZUOAULGCZMGYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-2-11-28(21(29)18-5-3-4-6-19(18)24)23-26-25-20(32-23)16-9-7-15(8-10-16)12-27-13-17(14-27)22(30)31/h3-10,17H,2,11-14H2,1H3,(H,30,31).
What are the key properties of 1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[(2-fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 45378098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).