methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate

C22H31N3O4S — CID 19974348

IUPACmethyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(O)c2csc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H31N3O4S/c1-16(12-17-6-8-18(9-7-17)29-14-21(27)28-2)23-13-20(26)19-15-30-22(24-19)25-10-4-3-5-11-25/h6-9,15-16,20,23,26H,3-5,10-14H2,1-2H3
InChIKeyWGFYZKOJKRGOJR-UHFFFAOYSA-N
MW433.57 g/mol
LogP2.94
Rot. Bonds10

About methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate (PubChem CID 19974348) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate
PubChem CID19974348
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Namemethyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(O)c2csc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H31N3O4S/c1-16(12-17-6-8-18(9-7-17)29-14-21(27)28-2)23-13-20(26)19-15-30-22(24-19)25-10-4-3-5-11-25/h6-9,15-16,20,23,26H,3-5,10-14H2,1-2H3
InChIKeyWGFYZKOJKRGOJR-UHFFFAOYSA-N
XLogP2.94
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate (CID 19974348) is methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)NCC(O)c2csc(N3CCCCC3)n2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate?
The InChIKey is WGFYZKOJKRGOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-16(12-17-6-8-18(9-7-17)29-14-21(27)28-2)23-13-20(26)19-15-30-22(24-19)25-10-4-3-5-11-25/h6-9,15-16,20,23,26H,3-5,10-14H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate?
methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate has a molecular weight of 433.57 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 19974348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).