ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate

C13H19N3O2S — CID 80575808

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

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

ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 80575808) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID80575808
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N(CCC#N)C(C)C)n1
InChIInChI=1S/C13H19N3O2S/c1-4-18-12(17)8-11-9-19-13(15-11)16(10(2)3)7-5-6-14/h9-10H,4-5,7-8H2,1-3H3
InChIKeyRNVXHAUXPZMVCH-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[2-cyanoethyl(methyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575673
ethyl 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80574823
methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575232
ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486910
ethyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
CID 10727325
ethyl 3-[2-[ethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486127
3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile
CID 83151920
ethyl 2-[2-[3-(dimethylamino)propyl-ethylamino]-1,3-thiazol-4-yl]acetate
CID 102998732
ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 24570943
2-[2-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid
CID 82952489
ethyl 2-[2-(N,3,5-trimethylanilino)-1,3-thiazol-4-yl]acetate
CID 80574171
ethyl 2-[2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazol-4-yl]acetate
CID 80576648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate (CID 80575808) is ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(N(CCC#N)C(C)C)n1.
What is the InChIKey of ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is RNVXHAUXPZMVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-18-12(17)8-11-9-19-13(15-11)16(10(2)3)7-5-6-14/h9-10H,4-5,7-8H2,1-3H3.
What are the key properties of ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 281.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80575808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).