ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate

C13H17N3O3S — CID 107377423

IUPACethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)CC(C)C#N)sc1C(C)=O
InChIInChI=1S/C13H17N3O3S/c1-5-19-12(18)10-11(9(3)17)20-13(15-10)16(4)7-8(2)6-14/h8H,5,7H2,1-4H3
InChIKeyIACGCGGGFPKTPF-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.12
Rot. Bonds6

About ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 107377423) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID107377423
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nameethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)CC(C)C#N)sc1C(C)=O
InChIInChI=1S/C13H17N3O3S/c1-5-19-12(18)10-11(9(3)17)20-13(15-10)16(4)7-8(2)6-14/h8H,5,7H2,1-4H3
InChIKeyIACGCGGGFPKTPF-UHFFFAOYSA-N
XLogP2.12
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate
CID 107377239
ethyl 5-acetyl-2-[1H-imidazol-2-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate
CID 107377987
ethyl 5-acetyl-2-(2-aminopropyl)-1,3-thiazole-4-carboxylate
CID 107380163
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]-2-methylpropanenitrile
CID 65169523
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
ethyl 5-acetyl-2-[cyclopentyl(ethyl)amino]-1,3-thiazole-4-carboxylate
CID 107377280
5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 158653673
ethyl 5-acetyl-2-(methylaminomethyl)-1,3-thiazole-4-carboxylate
CID 107380120
ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 107378230
ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526587
ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate
CID 107380026
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 107378363

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate (CID 107377423) is ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)CC(C)C#N)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is IACGCGGGFPKTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-5-19-12(18)10-11(9(3)17)20-13(15-10)16(4)7-8(2)6-14/h8H,5,7H2,1-4H3.
What are the key properties of ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[2-cyanopropyl(methyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107377423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).