methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate

C17H18N4OS — CID 24775720

IUPACmethyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate
SMILESC/N=C(\SC)N1CCCC1c1cc(-c2cccc(C#N)c2)on1
InChIInChI=1S/C17H18N4OS/c1-19-17(23-2)21-8-4-7-15(21)14-10-16(22-20-14)13-6-3-5-12(9-13)11-18/h3,5-6,9-10,15H,4,7-8H2,1-2H3/b19-17-
InChIKeyAPTSBMJQUQPBHQ-ZPHPHTNESA-N
MW326.43 g/mol
LogP3.70
Rot. Bonds2

About methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate

methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate (PubChem CID 24775720) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate
PubChem CID24775720
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Namemethyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate
SMILESC/N=C(\SC)N1CCCC1c1cc(-c2cccc(C#N)c2)on1
InChIInChI=1S/C17H18N4OS/c1-19-17(23-2)21-8-4-7-15(21)14-10-16(22-20-14)13-6-3-5-12(9-13)11-18/h3,5-6,9-10,15H,4,7-8H2,1-2H3/b19-17-
InChIKeyAPTSBMJQUQPBHQ-ZPHPHTNESA-N
XLogP3.70
TPSA65.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate?
The IUPAC name of methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate (CID 24775720) is methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate is C/N=C(\SC)N1CCCC1c1cc(-c2cccc(C#N)c2)on1.
What is the InChIKey of methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate?
The InChIKey is APTSBMJQUQPBHQ-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H18N4OS/c1-19-17(23-2)21-8-4-7-15(21)14-10-16(22-20-14)13-6-3-5-12(9-13)11-18/h3,5-6,9-10,15H,4,7-8H2,1-2H3/b19-17-.
What are the key properties of methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate?
methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate has a molecular weight of 326.43 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate is sourced from PubChem (CID 24775720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).