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

C21H19FN4O3S — CID 45376042

IUPAC1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C21H19FN4O3S/c1-25(19(27)16-4-2-3-5-17(16)22)21-24-23-18(30-21)14-8-6-13(7-9-14)10-26-11-15(12-26)20(28)29/h2-9,15H,10-12H2,1H3,(H,28,29)
InChIKeySXZWLQJVHZTMHK-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.14
Rot. Bonds6

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

1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 45376042) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID45376042
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C21H19FN4O3S/c1-25(19(27)16-4-2-3-5-17(16)22)21-24-23-18(30-21)14-8-6-13(7-9-14)10-26-11-15(12-26)20(28)29/h2-9,15H,10-12H2,1H3,(H,28,29)
InChIKeySXZWLQJVHZTMHK-UHFFFAOYSA-N
XLogP3.14
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.14
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)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 45376042) is 1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is SXZWLQJVHZTMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-25(19(27)16-4-2-3-5-17(16)22)21-24-23-18(30-21)14-8-6-13(7-9-14)10-26-11-15(12-26)20(28)29/h2-9,15H,10-12H2,1H3,(H,28,29).
What are the key properties of 1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[(2-fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 3.14, 6 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)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 45376042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).