methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate

C13H19N3O2S — CID 71855792

IUPACmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate
SMILESCOC(=O)CN(CC#N)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H19N3O2S/c1-13(2,3)10-9-19-11(15-10)7-16(6-5-14)8-12(17)18-4/h9H,6-8H2,1-4H3
InChIKeyBNVWAPLTKMTLCJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.94
Rot. Bonds5

About methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate

methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate (PubChem CID 71855792) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate
PubChem CID71855792
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate
SMILESCOC(=O)CN(CC#N)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H19N3O2S/c1-13(2,3)10-9-19-11(15-10)7-16(6-5-14)8-12(17)18-4/h9H,6-8H2,1-4H3
InChIKeyBNVWAPLTKMTLCJ-UHFFFAOYSA-N
XLogP1.94
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate?
The IUPAC name of methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate (CID 71855792) is methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate is COC(=O)CN(CC#N)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate?
The InChIKey is BNVWAPLTKMTLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-13(2,3)10-9-19-11(15-10)7-16(6-5-14)8-12(17)18-4/h9H,6-8H2,1-4H3.
What are the key properties of methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate?
methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate has a molecular weight of 281.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl-(cyanomethyl)amino]acetate is sourced from PubChem (CID 71855792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).