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

C25H28N4O3S — CID 58390822

IUPAC1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)Cc1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C25H28N4O3S/c1-2-3-13-29(22(30)14-18-7-5-4-6-8-18)25-27-26-23(33-25)20-11-9-19(10-12-20)15-28-16-21(17-28)24(31)32/h4-12,21H,2-3,13-17H2,1H3,(H,31,32)
InChIKeyHOTURMGVUAZZCJ-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.10
Rot. Bonds10

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

1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58390822) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID58390822
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)Cc1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C25H28N4O3S/c1-2-3-13-29(22(30)14-18-7-5-4-6-8-18)25-27-26-23(33-25)20-11-9-19(10-12-20)15-28-16-21(17-28)24(31)32/h4-12,21H,2-3,13-17H2,1H3,(H,31,32)
InChIKeyHOTURMGVUAZZCJ-UHFFFAOYSA-N
XLogP4.10
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.10
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-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 58390822) is 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCN(C(=O)Cc1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HOTURMGVUAZZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-2-3-13-29(22(30)14-18-7-5-4-6-8-18)25-27-26-23(33-25)20-11-9-19(10-12-20)15-28-16-21(17-28)24(31)32/h4-12,21H,2-3,13-17H2,1H3,(H,31,32).
What are the key properties of 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 464.59 g/mol, XLogP of 4.10, 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-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58390822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).