methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate

C17H15N3O2S — CID 90950603

IUPACmethyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cccnc2)c2nccs2)cc1
InChIInChI=1S/C17H15N3O2S/c1-22-16(21)14-6-4-13(5-7-14)12-20(17-19-9-10-23-17)15-3-2-8-18-11-15/h2-11H,12H2,1H3
InChIKeyBNGXQROJRQUARC-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.66
Rot. Bonds5

About methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate

methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate (PubChem CID 90950603) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate
PubChem CID90950603
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Namemethyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cccnc2)c2nccs2)cc1
InChIInChI=1S/C17H15N3O2S/c1-22-16(21)14-6-4-13(5-7-14)12-20(17-19-9-10-23-17)15-3-2-8-18-11-15/h2-11H,12H2,1H3
InChIKeyBNGXQROJRQUARC-UHFFFAOYSA-N
XLogP3.66
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
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3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine
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CID 22254315
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate (CID 90950603) is methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(c2cccnc2)c2nccs2)cc1.
What is the InChIKey of methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate?
The InChIKey is BNGXQROJRQUARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-22-16(21)14-6-4-13(5-7-14)12-20(17-19-9-10-23-17)15-3-2-8-18-11-15/h2-11H,12H2,1H3.
What are the key properties of methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate?
methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate has a molecular weight of 325.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 90950603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).