1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid

C24H32N4O3S — CID 143545106

IUPAC1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCC(CC)c1csc(N2CCN(c3ccc(CN4CC(C(=O)O)C4)cc3)C2=O)n1
InChIInChI=1S/C24H32N4O3S/c1-3-5-6-18(4-2)21-16-32-23(25-21)28-12-11-27(24(28)31)20-9-7-17(8-10-20)13-26-14-19(15-26)22(29)30/h7-10,16,18-19H,3-6,11-15H2,1-2H3,(H,29,30)
InChIKeyRUNIJRZUUZUVLL-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.79
Rot. Bonds10

About 1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 143545106) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID143545106
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCC(CC)c1csc(N2CCN(c3ccc(CN4CC(C(=O)O)C4)cc3)C2=O)n1
InChIInChI=1S/C24H32N4O3S/c1-3-5-6-18(4-2)21-16-32-23(25-21)28-12-11-27(24(28)31)20-9-7-17(8-10-20)13-26-14-19(15-26)22(29)30/h7-10,16,18-19H,3-6,11-15H2,1-2H3,(H,29,30)
InChIKeyRUNIJRZUUZUVLL-UHFFFAOYSA-N
XLogP4.79
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 143545106) is 1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCC(CC)c1csc(N2CCN(c3ccc(CN4CC(C(=O)O)C4)cc3)C2=O)n1.
What is the InChIKey of 1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is RUNIJRZUUZUVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-3-5-6-18(4-2)21-16-32-23(25-21)28-12-11-27(24(28)31)20-9-7-17(8-10-20)13-26-14-19(15-26)22(29)30/h7-10,16,18-19H,3-6,11-15H2,1-2H3,(H,29,30).
What are the key properties of 1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 456.61 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(4-heptan-3-yl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 143545106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).