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

C24H27ClN4O2S — CID 53241273

IUPAC1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(Cc1ccccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C24H27ClN4O2S/c1-2-3-12-29(16-19-6-4-5-7-21(19)25)24-27-26-22(32-24)18-10-8-17(9-11-18)13-28-14-20(15-28)23(30)31/h4-11,20H,2-3,12-16H2,1H3,(H,30,31)
InChIKeyVYQXGZBYIZFVLD-UHFFFAOYSA-N
MW471.03 g/mol
LogP5.18
Rot. Bonds10

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

1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53241273) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53241273
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC Name1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(Cc1ccccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C24H27ClN4O2S/c1-2-3-12-29(16-19-6-4-5-7-21(19)25)24-27-26-22(32-24)18-10-8-17(9-11-18)13-28-14-20(15-28)23(30)31/h4-11,20H,2-3,12-16H2,1H3,(H,30,31)
InChIKeyVYQXGZBYIZFVLD-UHFFFAOYSA-N
XLogP5.18
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.03
LogP ≤ 55.18
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-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 53241273) is 1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCN(Cc1ccccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is VYQXGZBYIZFVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-2-3-12-29(16-19-6-4-5-7-21(19)25)24-27-26-22(32-24)18-10-8-17(9-11-18)13-28-14-20(15-28)23(30)31/h4-11,20H,2-3,12-16H2,1H3,(H,30,31).
What are the key properties of 1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[butyl-[(2-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 471.03 g/mol, XLogP of 5.18, 10 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-chlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53241273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).