azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate

C24H26N2O2S — CID 174800528

IUPACazetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate
SMILESCC(C)c1ccc(-c2cnc(-c3ccc(CC(=O)OCC4CNC4)cc3)s2)cc1
InChIInChI=1S/C24H26N2O2S/c1-16(2)19-7-9-20(10-8-19)22-14-26-24(29-22)21-5-3-17(4-6-21)11-23(27)28-15-18-12-25-13-18/h3-10,14,16,18,25H,11-13,15H2,1-2H3
InChIKeyXYRIFXKVTABOPJ-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.91
Rot. Bonds7

About azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate

azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate (PubChem CID 174800528) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameazetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate
PubChem CID174800528
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Nameazetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate
SMILESCC(C)c1ccc(-c2cnc(-c3ccc(CC(=O)OCC4CNC4)cc3)s2)cc1
InChIInChI=1S/C24H26N2O2S/c1-16(2)19-7-9-20(10-8-19)22-14-26-24(29-22)21-5-3-17(4-6-21)11-23(27)28-15-18-12-25-13-18/h3-10,14,16,18,25H,11-13,15H2,1-2H3
InChIKeyXYRIFXKVTABOPJ-UHFFFAOYSA-N
XLogP4.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate?
The IUPAC name of azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate (CID 174800528) is azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate.
What is the SMILES notation for azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate?
The canonical SMILES for azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate is CC(C)c1ccc(-c2cnc(-c3ccc(CC(=O)OCC4CNC4)cc3)s2)cc1.
What is the InChIKey of azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate?
The InChIKey is XYRIFXKVTABOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-16(2)19-7-9-20(10-8-19)22-14-26-24(29-22)21-5-3-17(4-6-21)11-23(27)28-15-18-12-25-13-18/h3-10,14,16,18,25H,11-13,15H2,1-2H3.
What are the key properties of azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate?
azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate has a molecular weight of 406.55 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethyl 2-[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]acetate is sourced from PubChem (CID 174800528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).