methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate

C17H15N3O2S — CID 86665086

IUPACmethyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCc2ccc(-c3cccnc3)cc2)s1
InChIInChI=1S/C17H15N3O2S/c1-22-16(21)15-11-20-17(23-15)19-9-12-4-6-13(7-5-12)14-3-2-8-18-10-14/h2-8,10-11H,9H2,1H3,(H,19,20)
InChIKeyCFPCJLIOEYPAJQ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.60
Rot. Bonds5

About methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate

methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 86665086) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID86665086
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Namemethyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCc2ccc(-c3cccnc3)cc2)s1
InChIInChI=1S/C17H15N3O2S/c1-22-16(21)15-11-20-17(23-15)19-9-12-4-6-13(7-5-12)14-3-2-8-18-10-14/h2-8,10-11H,9H2,1H3,(H,19,20)
InChIKeyCFPCJLIOEYPAJQ-UHFFFAOYSA-N
XLogP3.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate (CID 86665086) is methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCc2ccc(-c3cccnc3)cc2)s1.
What is the InChIKey of methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is CFPCJLIOEYPAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-22-16(21)15-11-20-17(23-15)19-9-12-4-6-13(7-5-12)14-3-2-8-18-10-14/h2-8,10-11H,9H2,1H3,(H,19,20).
What are the key properties of methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86665086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).