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

C24H26N4O3S — CID 45377248

IUPAC1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C24H26N4O3S/c1-2-3-13-28(22(29)19-7-5-4-6-8-19)24-26-25-21(32-24)18-11-9-17(10-12-18)14-27-15-20(16-27)23(30)31/h4-12,20H,2-3,13-16H2,1H3,(H,30,31)
InChIKeyUXEZCXRUZCGDNS-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.17
Rot. Bonds9

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

1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 45377248) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID45377248
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C24H26N4O3S/c1-2-3-13-28(22(29)19-7-5-4-6-8-19)24-26-25-21(32-24)18-11-9-17(10-12-18)14-27-15-20(16-27)23(30)31/h4-12,20H,2-3,13-16H2,1H3,(H,30,31)
InChIKeyUXEZCXRUZCGDNS-UHFFFAOYSA-N
XLogP4.17
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 45377248) is 1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UXEZCXRUZCGDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-2-3-13-28(22(29)19-7-5-4-6-8-19)24-26-25-21(32-24)18-11-9-17(10-12-18)14-27-15-20(16-27)23(30)31/h4-12,20H,2-3,13-16H2,1H3,(H,30,31).
What are the key properties of 1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 450.56 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 45377248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).