ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate

C14H19N3O3S — CID 116697911

IUPACethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N(CCC#N)CC(C)C)cs1
InChIInChI=1S/C14H19N3O3S/c1-4-20-14(19)12-16-11(9-21-12)13(18)17(7-5-6-15)8-10(2)3/h9-10H,4-5,7-8H2,1-3H3
InChIKeyBLQGRYXQVHNDAW-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.33
Rot. Bonds7

About ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate

ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate (PubChem CID 116697911) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate
PubChem CID116697911
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nameethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N(CCC#N)CC(C)C)cs1
InChIInChI=1S/C14H19N3O3S/c1-4-20-14(19)12-16-11(9-21-12)13(18)17(7-5-6-15)8-10(2)3/h9-10H,4-5,7-8H2,1-3H3
InChIKeyBLQGRYXQVHNDAW-UHFFFAOYSA-N
XLogP2.33
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[1-hydroxypropan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698241
ethyl 4-[2-ethoxyethyl(ethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698032
ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697900
6-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 62160013
5-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62160184
ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526587
ethyl 4-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697864
ethyl 4-[cyclobutylmethyl(ethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 107400437
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697620
N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 60656645
3-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 62734954
ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697639

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate (CID 116697911) is ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N(CCC#N)CC(C)C)cs1.
What is the InChIKey of ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The InChIKey is BLQGRYXQVHNDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-4-20-14(19)12-16-11(9-21-12)13(18)17(7-5-6-15)8-10(2)3/h9-10H,4-5,7-8H2,1-3H3.
What are the key properties of ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116697911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).