methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate

C34H33N3O3S — CID 23143274

IUPACmethyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccn4)cs3)cc2)cc1
InChIInChI=1S/C34H33N3O3S/c1-39-33(38)19-16-27-14-17-30(18-15-27)40-24-29-12-10-28(11-13-29)23-37(22-20-26-7-3-2-4-8-26)34-36-32(25-41-34)31-9-5-6-21-35-31/h2-15,17-18,21,25H,16,19-20,22-24H2,1H3
InChIKeyJYBSZKLVSCMMBJ-UHFFFAOYSA-N
MW563.72 g/mol
LogP7.14
Rot. Bonds13

About methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate

methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 23143274) has the molecular formula C34H33N3O3S and a molecular weight of 563.72 g/mol. Its IUPAC name is methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate
PubChem CID23143274
Molecular FormulaC34H33N3O3S
Molecular Weight563.72 g/mol
Exact Mass563.22
IUPAC Namemethyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccn4)cs3)cc2)cc1
InChIInChI=1S/C34H33N3O3S/c1-39-33(38)19-16-27-14-17-30(18-15-27)40-24-29-12-10-28(11-13-29)23-37(22-20-26-7-3-2-4-8-26)34-36-32(25-41-34)31-9-5-6-21-35-31/h2-15,17-18,21,25H,16,19-20,22-24H2,1H3
InChIKeyJYBSZKLVSCMMBJ-UHFFFAOYSA-N
XLogP7.14
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate (CID 23143274) is methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccn4)cs3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate?
The InChIKey is JYBSZKLVSCMMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3S/c1-39-33(38)19-16-27-14-17-30(18-15-27)40-24-29-12-10-28(11-13-29)23-37(22-20-26-7-3-2-4-8-26)34-36-32(25-41-34)31-9-5-6-21-35-31/h2-15,17-18,21,25H,16,19-20,22-24H2,1H3.
What are the key properties of methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate?
methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 563.72 g/mol, XLogP of 7.14, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 23143274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).