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

C23H28N4O3S — CID 59456804

IUPAC1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(N3CCN(c4nc(C5CCCCC5)cs4)C3=O)cc2)C1
InChIInChI=1S/C23H28N4O3S/c28-21(29)18-13-25(14-18)12-16-6-8-19(9-7-16)26-10-11-27(23(26)30)22-24-20(15-31-22)17-4-2-1-3-5-17/h6-9,15,17-18H,1-5,10-14H2,(H,28,29)
InChIKeySQAALUNDUVXOBX-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.15
Rot. Bonds6

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

1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59456804) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID59456804
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(N3CCN(c4nc(C5CCCCC5)cs4)C3=O)cc2)C1
InChIInChI=1S/C23H28N4O3S/c28-21(29)18-13-25(14-18)12-16-6-8-19(9-7-16)26-10-11-27(23(26)30)22-24-20(15-31-22)17-4-2-1-3-5-17/h6-9,15,17-18H,1-5,10-14H2,(H,28,29)
InChIKeySQAALUNDUVXOBX-UHFFFAOYSA-N
XLogP4.15
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.15
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-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 59456804) is 1-[[4-[3-(4-cyclohexyl-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-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(N3CCN(c4nc(C5CCCCC5)cs4)C3=O)cc2)C1.
What is the InChIKey of 1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is SQAALUNDUVXOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c28-21(29)18-13-25(14-18)12-16-6-8-19(9-7-16)26-10-11-27(23(26)30)22-24-20(15-31-22)17-4-2-1-3-5-17/h6-9,15,17-18H,1-5,10-14H2,(H,28,29).
What are the key properties of 1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 440.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59456804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).