methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate

C34H33N3O3S — CID 23143298

IUPACmethyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccc4)cs3)nc2)cc1
InChIInChI=1S/C34H33N3O3S/c1-39-33(38)19-15-27-13-17-31(18-14-27)40-24-28-12-16-30(35-22-28)23-37(21-20-26-8-4-2-5-9-26)34-36-32(25-41-34)29-10-6-3-7-11-29/h2-14,16-18,22,25H,15,19-21,23-24H2,1H3
InChIKeyAMQLQMVDBWKIBO-UHFFFAOYSA-N
MW563.72 g/mol
LogP7.14
Rot. Bonds13

About methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate

methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate (PubChem CID 23143298) has the molecular formula C34H33N3O3S and a molecular weight of 563.72 g/mol. Its IUPAC name is methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate
PubChem CID23143298
Molecular FormulaC34H33N3O3S
Molecular Weight563.72 g/mol
Exact Mass563.22
IUPAC Namemethyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccc4)cs3)nc2)cc1
InChIInChI=1S/C34H33N3O3S/c1-39-33(38)19-15-27-13-17-31(18-14-27)40-24-28-12-16-30(35-22-28)23-37(21-20-26-8-4-2-5-9-26)34-36-32(25-41-34)29-10-6-3-7-11-29/h2-14,16-18,22,25H,15,19-21,23-24H2,1H3
InChIKeyAMQLQMVDBWKIBO-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

Analyze methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate (CID 23143298) is methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccc4)cs3)nc2)cc1.
What is the InChIKey of methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate?
The InChIKey is AMQLQMVDBWKIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3S/c1-39-33(38)19-15-27-13-17-31(18-14-27)40-24-28-12-16-30(35-22-28)23-37(21-20-26-8-4-2-5-9-26)34-36-32(25-41-34)29-10-6-3-7-11-29/h2-14,16-18,22,25H,15,19-21,23-24H2,1H3.
What are the key properties of methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate?
methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]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-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 23143298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).