methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate

C13H19N3O2S — CID 80575232

IUPACmethyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(N(CCC#N)CC(C)C)n1
InChIInChI=1S/C13H19N3O2S/c1-10(2)8-16(6-4-5-14)13-15-11(9-19-13)7-12(17)18-3/h9-10H,4,6-8H2,1-3H3
InChIKeyCMFCKBWNVHBBKY-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.23
Rot. Bonds7

About methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 80575232) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID80575232
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(N(CCC#N)CC(C)C)n1
InChIInChI=1S/C13H19N3O2S/c1-10(2)8-16(6-4-5-14)13-15-11(9-19-13)7-12(17)18-3/h9-10H,4,6-8H2,1-3H3
InChIKeyCMFCKBWNVHBBKY-UHFFFAOYSA-N
XLogP2.23
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575367
methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575733
ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80575808
methyl 2-[2-(dipropylamino)-1,3-thiazol-4-yl]acetate
CID 80575671
ethyl 2-[2-[2-cyanoethyl(methyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575673
methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate
CID 80570951
ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526587
3-[(4-ethyl-1,3-thiazol-2-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63286373
methyl 2-[2-(1-amino-3-methylbutyl)-1,3-thiazol-4-yl]acetate
CID 112510215
3-[ethyl-(4-ethyl-1,3-thiazol-2-yl)amino]propanenitrile
CID 62961171
2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570410
methyl 2-[2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80575730

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate (CID 80575232) is methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(N(CCC#N)CC(C)C)n1.
What is the InChIKey of methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CMFCKBWNVHBBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10(2)8-16(6-4-5-14)13-15-11(9-19-13)7-12(17)18-3/h9-10H,4,6-8H2,1-3H3.
What are the key properties of methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 281.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80575232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).